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

• ChemBase编号: 595131
• 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)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C17H19N3O2S/c1-4-12-10-23-16(19-12)9-18-17(21)15-8-11-7-13(22-3)5-6-14(11)20(15)2/h5-8,10H,4,9H2,1-3H3,(H,18,21)
• InChIKey: VKGHVJHZVQHRGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.667195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4205434
• LogD (pH = 7.4): 2.420667
• Log P: 2.4206684
• 摩尔折射率: 90.7234 cm^3
• 极化性: 35.454582 Å^3
• 极化表面积: 56.15 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: 2.74
• LOG S: -3.94
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5