2-(dimethyl-1,3-thiazol-4-yl)-N-[2-(7-methyl-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 862346
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: c1(nc(sc1C)C)CC(=O)NCCc1c2c([nH]c1)c(ccc2)C
• Canonical SMILES: O=C(Cc1nc(sc1C)C)NCCc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C18H21N3OS/c1-11-5-4-6-15-14(10-20-18(11)15)7-8-19-17(22)9-16-12(2)23-13(3)21-16/h4-6,10,20H,7-9H2,1-3H3,(H,19,22)
• InChIKey: JBIIPKKOTJWEEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-4-yl)-N-[2-(7-methyl-1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-4-yl)-N-[2-(7-methyl-1H-indol-3-yl)ethyl]acetamide
• 别名: 2-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[2-(7-methyl-1H-indol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.605338
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4614613
• LogD (pH = 7.4): 3.4665487
• Log P: 3.466614
• 摩尔折射率: 93.9132 cm^3
• 极化性: 36.75454 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 2.44
• LOG S: -3.66
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5