N-[(4-hydroxyazepan-4-yl)methyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 330472
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)NCC1(CCNCCC1)O
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C18H25N3O3/c1-21-15-11-14(24-2)5-4-13(15)10-16(21)17(22)20-12-18(23)6-3-8-19-9-7-18/h4-5,10-11,19,23H,3,6-9,12H2,1-2H3,(H,20,22)
• InChIKey: OCAVJODRSBECCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-6-methoxy-1-methylindole-2-carboxamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.346971
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6798267
• LogD (pH = 7.4): -1.8308626
• Log P: 0.52711767
• 摩尔折射率: 93.3399 cm^3
• 极化性: 36.95323 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.38
• LOG S: -1.94
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4