N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,1,3,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase编号: 525080
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)c1c(C)c2c(n1C)c(C)ccc2)C)c1ccccn1
• InChI: InChI=1S/C21H25N3O2/c1-14-9-8-10-16-15(2)20(24(4)19(14)16)21(25)23(3)18(13-26-5)17-11-6-7-12-22-17/h6-12,18H,13H2,1-5H3
• InChIKey: ICGHPNDISKRCFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,1,3,7-tetramethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,1,3,7-tetramethylindole-2-carboxamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N,1,3,7-tetramethyl-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): 3.281428
• LogD (pH = 7.4): 3.2936158
• Log P: 3.2937737
• 摩尔折射率: 103.5952 cm^3
• 极化性: 40.423225 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -1.93
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5