N-cyclopropyl-N-(1H-indol-5-ylmethyl)-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 407347
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(C1CC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N(C1CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H23N3OS/c1-12(2)19-22-13(3)18(25-19)20(24)23(16-5-6-16)11-14-4-7-17-15(10-14)8-9-21-17/h4,7-10,12,16,21H,5-6,11H2,1-3H3
• InChIKey: JHGLZVZDFQYUDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 16.408274
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8491728
• LogD (pH = 7.4): 3.8492265
• Log P: 3.8492272
• 摩尔折射率: 101.0662 cm^3
• 极化性: 39.583054 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.09
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5