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

• ChemBase编号: 479725
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c12c(c(n(c1CCCC2=O)CCCC)C)CC(=O)NCc1c(nns1)C
• Canonical SMILES: CCCCn1c(C)c(c2c1CCCC2=O)CC(=O)NCc1snnc1C
• InChI: InChI=1S/C19H26N4O2S/c1-4-5-9-23-13(3)14(19-15(23)7-6-8-16(19)24)10-18(25)20-11-17-12(2)21-22-26-17/h4-11H2,1-3H3,(H,20,25)
• InChIKey: IYFGAFHRIHWFPT-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-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(1-butyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide
• 别名: 2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.866363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.50374
• LogD (pH = 7.4): 2.5037408
• Log P: 2.503741
• 摩尔折射率: 104.3497 cm^3
• 极化性: 38.82271 Å^3
• 极化表面积: 76.88 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: -4.35
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 7