5-methoxy-1-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 846015
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H22N4O2S/c1-22-16-6-5-15(25-2)9-13(16)10-17(22)18(24)20-11-14-12-26-19(21-14)23-7-3-4-8-23/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,20,24)
• InChIKey: XSGLDFAVDFSXKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.759221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7947807
• LogD (pH = 7.4): 2.7951543
• Log P: 2.795159
• 摩尔折射率: 103.0987 cm^3
• 极化性: 39.62613 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.04
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5