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

• ChemBase编号: 589714
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C17H19N3O2S/c1-11-16(23-10-18-11)6-7-20(2)17(21)15-9-12-8-13(22-3)4-5-14(12)19-15/h4-5,8-10,19H,6-7H2,1-3H3
• InChIKey: MQNZATGQGUEOTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.66269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0677388
• LogD (pH = 7.4): 2.0680606
• Log P: 2.0680668
• 摩尔折射率: 91.419 cm^3
• 极化性: 35.53428 Å^3
• 极化表面积: 58.22 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: 0.78
• LOG S: -2.26
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5