2-(2,5-dioxoimidazolidin-1-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide

• ChemBase编号: 322420
• 分子式: C13H18N6O3
• 平均质量: 306.32042
• 单一同位素质量: 306.14403847
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C13H18N6O3/c20-11(8-19-12(21)7-15-13(19)22)14-6-10-17-16-9-4-2-1-3-5-18(9)10/h1-8H2,(H,14,20)(H,15,22)
• InChIKey: JZRRELYITBWGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.500024
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.150612
• LogD (pH = 7.4): -2.1502674
• Log P: -2.1502287
• 摩尔折射率: 77.2916 cm^3
• 极化性: 28.70962 Å^3
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.54
• LOG S: -1.43
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 4