5-methoxy-N,1,2-trimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-indole-3-carboxamide

• ChemBase编号: 520503
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)N(C(c1nccs1)C)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)N(C(c1nccs1)C)C)c(n2C)C
• InChI: InChI=1S/C18H21N3O2S/c1-11-16(14-10-13(23-5)6-7-15(14)20(11)3)18(22)21(4)12(2)17-19-8-9-24-17/h6-10,12H,1-5H3
• InChIKey: IMMXQGNQMXWHCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N,1,2-trimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-indole-3-carboxamide
• IUPAC传统名: 5-methoxy-N,1,2-trimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]indole-3-carboxamide
• 别名: 5-methoxy-N,1,2-trimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-indole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6605957
• LogD (pH = 7.4): 2.6607609
• Log P: 2.660763
• 摩尔折射率: 96.1678 cm^3
• 极化性: 37.30029 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.94
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4