1-(2,3-dimethoxybenzoyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase ID: 865313
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(C(=O)N2CCN(Cc3cnccc3)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H25N3O3/c1-25-18-8-3-7-17(19(18)26-2)20(24)23-11-5-10-22(12-13-23)15-16-6-4-9-21-14-16/h3-4,6-9,14H,5,10-13,15H2,1-2H3
• InChIKey: GGMUFBKQHQSZPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethoxybenzoyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2,3-dimethoxybenzoyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• Synonyms: 1-(2,3-dimethoxybenzoyl)-4-(3-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.32956338
• LogD (pH = 7.4): 1.1584516
• Log P: 1.3697758
• Molar Refractivity: 101.2274 cm^3
• Polarizability: 38.73868 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.46
• LOG S: -1.74
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5