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

• ChemBase编号: 671479
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c12c(n(c(c1CC(=O)NCc1c(nns1)C)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1snnc1C
• InChI: InChI=1S/C20H28N4O2S/c1-6-7-24-13(3)14(19-15(24)9-20(4,5)10-16(19)25)8-18(26)21-11-17-12(2)22-23-27-17/h6-11H2,1-5H3,(H,21,26)
• InChIKey: AXIMPLSZSIMXOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9405575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6462376
• LogD (pH = 7.4): 2.6462383
• Log P: 2.6462386
• 摩尔折射率: 108.7724 cm^3
• 极化性: 40.65742 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.88
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6