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

• ChemBase编号: 478675
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(C(c1cnccc1)CCCC)C
• Canonical SMILES: CCCCC(N(C(=O)c1cc2c(n1C)ccc(c2)OC)C)c1cccnc1
• InChI: InChI=1S/C22H27N3O2/c1-5-6-9-19(16-8-7-12-23-15-16)25(3)22(26)21-14-17-13-18(27-4)10-11-20(17)24(21)2/h7-8,10-15,19H,5-6,9H2,1-4H3
• InChIKey: RZHSYJQKDAMAIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N,1-dimethyl-N-[1-(pyridin-3-yl)pentyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N,1-dimethyl-N-[1-(pyridin-3-yl)pentyl]indole-2-carboxamide
• 别名: 5-methoxy-N,1-dimethyl-N-(1-pyridin-3-ylpentyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.622445
• LogD (pH = 7.4): 3.6900885
• Log P: 3.6910417
• 摩尔折射率: 107.8542 cm^3
• 极化性: 42.40794 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.73
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7