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

• ChemBase编号: 316800
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c12c(n(c(c1CC(=O)NC(Cn1ncnc1)C)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NC(Cn1cncn1)C
• InChI: InChI=1S/C21H31N5O2/c1-6-7-26-15(3)16(20-17(26)9-21(4,5)10-18(20)27)8-19(28)24-14(2)11-25-13-22-12-23-25/h12-14H,6-11H2,1-5H3,(H,24,28)
• InChIKey: RIEQMXLEFVXPNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-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-(1,2,4-triazol-1-yl)propan-2-yl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-[1-methyl-2-(1H-1,2,4-triazol-1-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: 15.33213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0286164
• LogD (pH = 7.4): 2.0288515
• Log P: 2.0288544
• 摩尔折射率: 122.0715 cm^3
• 极化性: 41.562706 Å^3
• 极化表面积: 81.81 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: 6
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.72
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5