N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 758761
• 分子式: C21H25N3O5
• 平均质量: 399.4403
• 单一同位素质量: 399.17942092
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(OCCC1)C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CC1OCCCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O5/c1-14-11-24(7-2-8-27-14)12-16-4-5-17(21(26)23-16)20(25)22-10-15-3-6-18-19(9-15)29-13-28-18/h3-6,9,14H,2,7-8,10-13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: CFCUZOYCTNYJNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.169189
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5102346
• LogD (pH = 7.4): 0.12979633
• Log P: 0.49048862
• 摩尔折射率: 108.6663 cm^3
• 极化性: 41.30209 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.17
• LOG S: -3.11
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 5