N-methyl-3-(2-methyl-1H-indol-1-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 676401
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)CCn1c(C)cc2c1cccc2)CCc1ccccn1
• InChI: InChI=1S/C20H23N3O/c1-16-15-17-7-3-4-9-19(17)23(16)14-11-20(24)22(2)13-10-18-8-5-6-12-21-18/h3-9,12,15H,10-11,13-14H2,1-2H3
• InChIKey: MWRSJCUYBPYHQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-methyl-1H-indol-1-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-(2-methylindol-1-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-(2-methyl-1H-indol-1-yl)-N-(2-pyridin-2-ylethyl)propanamide

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6319628
• LogD (pH = 7.4): 2.6753516
• Log P: 2.675936
• 摩尔折射率: 96.2234 cm^3
• 极化性: 38.291492 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.19
• LOG S: -2.96
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6