6-chloro-N,1-dimethyl-N-[1-(pyridin-3-yl)pentyl]-1H-indole-2-carboxamide

• ChemBase编号: 577134
• 分子式: C21H24ClN3O
• 平均质量: 369.88776
• 单一同位素质量: 369.16079008
• SMILES: c1(n(c2c(c1)ccc(c2)Cl)C)C(=O)N(C(c1cnccc1)CCCC)C
• Canonical SMILES: CCCCC(N(C(=O)c1cc2c(n1C)cc(cc2)Cl)C)c1cccnc1
• InChI: InChI=1S/C21H24ClN3O/c1-4-5-8-18(16-7-6-11-23-14-16)25(3)21(26)20-12-15-9-10-17(22)13-19(15)24(20)2/h6-7,9-14,18H,4-5,8H2,1-3H3
• InChIKey: FLDBLFYANXOYFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,1-dimethyl-N-[1-(pyridin-3-yl)pentyl]-1H-indole-2-carboxamide
• IUPAC传统名: 6-chloro-N,1-dimethyl-N-[1-(pyridin-3-yl)pentyl]indole-2-carboxamide
• 别名: 6-chloro-N,1-dimethyl-N-(1-pyridin-3-ylpentyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.384161
• LogD (pH = 7.4): 4.4518046
• Log P: 4.4527574
• 摩尔折射率: 106.1958 cm^3
• 极化性: 41.744328 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.34
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6