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

• ChemBase编号: 385051
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c12c(n(c(c1CC(=O)NCCc1[nH]c(=O)[nH]n1)C)C(C)C)CC(CC2=O)(C)C
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C(C)C)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C20H29N5O3/c1-11(2)25-12(3)13(18-14(25)9-20(4,5)10-15(18)26)8-17(27)21-7-6-16-22-19(28)24-23-16/h11H,6-10H2,1-5H3,(H,21,27)(H2,22,23,24,28)
• InChIKey: UJCZZIBSQAIIMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-[2,6,6-trimethyl-4-oxo-1-(propan-2-yl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: 2-(1-isopropyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-(1-isopropyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.5548
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3414003
• LogD (pH = 7.4): 1.3146439
• Log P: 1.3417541
• 摩尔折射率: 106.6869 cm^3
• 极化性: 40.259933 Å^3
• 极化表面积: 104.59 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: 3
• Log P: 0.85
• LOG S: -2.75
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 6