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

• ChemBase编号: 529467
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c12c(n(c(c1CC(=O)NC(c1ncn[nH]1)C)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C20H29N5O2/c1-6-7-25-13(3)14(18-15(25)9-20(4,5)10-16(18)26)8-17(27)23-12(2)19-21-11-22-24-19/h11-12H,6-10H2,1-5H3,(H,23,27)(H,21,22,24)
• InChIKey: QHOOLUMTVNWLFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[1-(2H-1,2,4-triazol-3-yl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-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: 8.223642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0524275
• LogD (pH = 7.4): 1.9941437
• Log P: 2.0532863
• 摩尔折射率: 106.7812 cm^3
• 极化性: 39.72341 Å^3
• 极化表面积: 92.67 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: 5
• 质子供体: 2
• Log P: 2.39
• LOG S: -4.89
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4