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

• ChemBase编号: 590655
• 分子式: C14H20N6O3
• 平均质量: 320.347
• 单一同位素质量: 320.15968853
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: O=C(NCc1nnc2n1CCCCC2)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C14H20N6O3/c21-12(6-5-9-13(22)17-14(23)16-9)15-8-11-19-18-10-4-2-1-3-7-20(10)11/h9H,1-8H2,(H,15,21)(H2,16,17,22,23)
• InChIKey: OHNURHQNHUVHGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.632405
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6366892
• LogD (pH = 7.4): -1.6387861
• Log P: -1.6362745
• 摩尔折射率: 81.5946 cm^3
• 极化性: 30.52965 Å^3
• 极化表面积: 118.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.84
• LOG S: -1.27
• 极化表面积: 118.01 Å^2
• 可自由旋转的化学键: 5