N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 587175
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N(Cc1csc(n1)C(C)C)C)c([nH]2)C
• InChI: InChI=1S/C21H27N3OS/c1-12(2)21-23-16(11-26-21)10-24(6)19(25)9-17-15(5)22-20-14(4)7-13(3)8-18(17)20/h7-8,11-12,22H,9-10H2,1-6H3
• InChIKey: XMADJKPJHKFWBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.857046
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4073
• LogD (pH = 7.4): 4.407887
• Log P: 4.407894
• 摩尔折射率: 108.2407 cm^3
• 极化性: 42.206715 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: 3.84
• LOG S: -5.17
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5