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

• ChemBase编号: 516905
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N(C(c1nccs1)C)C
• Canonical SMILES: O=C(N(C(c1nccs1)C)C)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C18H21N3OS/c1-13-12-15-6-4-5-7-16(15)21(13)10-8-17(22)20(3)14(2)18-19-9-11-23-18/h4-7,9,11-12,14H,8,10H2,1-3H3
• InChIKey: LNWPDADCEKKLNI-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-(1,3-thiazol-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-(2-methylindol-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide
• 别名: N-methyl-3-(2-methyl-1H-indol-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.87568
• LogD (pH = 7.4): 2.8758452
• Log P: 2.8758473
• 摩尔折射率: 93.2324 cm^3
• 极化性: 36.91986 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.12
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5