N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[2-(hydroxymethyl)azepan-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 776491
• 分子式: C22H27N3O5
• 平均质量: 413.46688
• 单一同位素质量: 413.19507098
• SMILES: c1(c(=O)[nH]c(cc1)CN1C(CO)CCCCC1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: OCC1CCCCCN1Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H27N3O5/c26-13-17-4-2-1-3-9-25(17)12-16-6-7-18(22(28)24-16)21(27)23-11-15-5-8-19-20(10-15)30-14-29-19/h5-8,10,17,26H,1-4,9,11-14H2,(H,23,27)(H,24,28)
• InChIKey: PZCMPCSJKNUYGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.178844
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8090192
• LogD (pH = 7.4): -0.03811432
• Log P: 0.79002076
• 摩尔折射率: 113.0131 cm^3
• 极化性: 43.066517 Å^3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.3
• LOG S: -3.32
• 极化表面积: 103.89 Å^2
• 可自由旋转的化学键: 6