N-(1,3-benzothiazol-2-ylmethyl)-5-methoxy-N,1-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 780588
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N(Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C20H19N3O2S/c1-22(12-19-21-15-6-4-5-7-18(15)26-19)20(24)17-11-13-10-14(25-3)8-9-16(13)23(17)2/h4-11H,12H2,1-3H3
• InChIKey: CGWLWMQTSFGPLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-5-methoxy-N,1-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-5-methoxy-N,1-dimethylindole-2-carboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-5-methoxy-N,1-dimethyl-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): 3.293821
• LogD (pH = 7.4): 3.293871
• Log P: 3.2938716
• 摩尔折射率: 102.264 cm^3
• 极化性: 41.230877 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: 2.63
• LOG S: -5.22
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4