3-(3-ethynylbenzoyl)-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 539064
• Molecular Formular: C26H25N3O4S
• Molecular Mass: 475.5594
• Monoisotopic Mass: 475.1565773
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1cc(C#C)ccc1)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: C#Cc1cccc(c1)C(=O)N1CCn2c(CC1)c(c(cc2=O)OC)C(=O)N(Cc1ccsc1)C
• InChI: InChI=1S/C26H25N3O4S/c1-4-18-6-5-7-20(14-18)25(31)28-10-8-21-24(22(33-3)15-23(30)29(21)12-11-28)26(32)27(2)16-19-9-13-34-17-19/h1,5-7,9,13-15,17H,8,10-12,16H2,2-3H3
• InChIKey: ALZZIZCFKVZBRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-ethynylbenzoyl)-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-(3-ethynylbenzoyl)-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-(3-ethynylbenzoyl)-9-methoxy-N-methyl-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.88
• LOG S: -5.42
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 0
• LogD (pH = 5.5): 1.5189768
• LogD (pH = 7.4): 1.5189784
• Log P: 1.5189784
• Molar Refractivity: 131.0187 cm^3
• Polarizability: 49.117134 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4