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

• ChemBase编号: 400624
• 分子式: C19H22N2OS
• 平均质量: 326.45578
• 单一同位素质量: 326.14528433
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N(C(c1sccc1)C)C
• Canonical SMILES: O=C(N(C(c1cccs1)C)C)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C19H22N2OS/c1-14-13-16-7-4-5-8-17(16)21(14)11-10-19(22)20(3)15(2)18-9-6-12-23-18/h4-9,12-13,15H,10-11H2,1-3H3
• InChIKey: UUPRGPAJZFTASP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.9045804
• LogD (pH = 7.4): 3.9045804
• Log P: 3.9045804
• 摩尔折射率: 95.5118 cm^3
• 极化性: 37.811825 Å^3
• 极化表面积: 25.24 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: 1
• 质子供体: 0
• Log P: 4.26
• LOG S: -5.22
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 5