N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 472213
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)Nc1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)NC(=O)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H23N5O3/c26-19-14-28-18-12-16(2-3-17(18)23-19)22-20(27)25-9-1-8-24(10-11-25)13-15-4-6-21-7-5-15/h2-7,12H,1,8-11,13-14H2,(H,22,27)(H,23,26)
• InChIKey: UUFGSQPVGQQXNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: -0.46
• LOG S: -1.6

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.657777
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.472946
• LogD (pH = 7.4): 0.16581187
• Log P: 0.5200109
• Molar Refractivity: 107.5294 cm^3
• Polarizability: 39.887493 Å^3
• Polar Surface Area: 86.8 Å^2