3,4,7-trimethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 571627
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NCc1nc(sc1)N1CCOCC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C20H24N4O2S/c1-12-4-5-13(2)17-16(12)14(3)18(23-17)19(25)21-10-15-11-27-20(22-15)24-6-8-26-9-7-24/h4-5,11,23H,6-10H2,1-3H3,(H,21,25)
• InChIKey: PGVTYKMUIGCRQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 3,4,7-trimethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-1H-indole-2-carboxamide
• 别名: 3,4,7-trimethyl-N-{[2-(4-morpholinyl)-1,3-thiazol-4-yl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.229674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6447635
• LogD (pH = 7.4): 3.645116
• Log P: 3.6451206
• 摩尔折射率: 108.3959 cm^3
• 极化性: 41.332264 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 2.82
• LOG S: -4.4
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4