2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 645394
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c12c(c(n(c1CCCC2=O)CCCC)C)CC(=O)NCc1nc(sc1)C
• Canonical SMILES: CCCCn1c(C)c(c2c1CCCC2=O)CC(=O)NCc1csc(n1)C
• InChI: InChI=1S/C20H27N3O2S/c1-4-5-9-23-13(2)16(20-17(23)7-6-8-18(20)24)10-19(25)21-11-15-12-26-14(3)22-15/h12H,4-11H2,1-3H3,(H,21,25)
• InChIKey: NZQYGHIDTWSUNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(1-butyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.0391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5135286
• LogD (pH = 7.4): 2.5145104
• Log P: 2.514523
• 摩尔折射率: 104.803 cm^3
• 极化性: 39.648037 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -5.67
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5