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

• ChemBase编号: 681821
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(C(c1scnc1)C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N(C(c1cncs1)C)C
• InChI: InChI=1S/C17H19N3O2S/c1-11(16-9-18-10-23-16)19(2)17(21)15-8-12-7-13(22-4)5-6-14(12)20(15)3/h5-11H,1-4H3
• InChIKey: MXWIWVZNMNYIEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2882202
• LogD (pH = 7.4): 2.2882857
• Log P: 2.2882864
• 摩尔折射率: 91.2776 cm^3
• 极化性: 35.53739 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: 0.65
• LOG S: -2.16
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4