N'-(5-methyl-1,2-oxazol-3-yl)-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)ethanediamide

• ChemBase编号: 716430
• 分子式: C16H23N7O3
• 平均质量: 361.39892
• 单一同位素质量: 361.18623763
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)C(=O)Nc1noc(c1)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)C(=O)Nc1noc(c1)C)C
• InChI: InChI=1S/C16H23N7O3/c1-9(2)13(14-21-20-12-4-5-17-6-7-23(12)14)19-16(25)15(24)18-11-8-10(3)26-22-11/h8-9,13,17H,4-7H2,1-3H3,(H,19,25)(H,18,22,24)
• InChIKey: AEOCXQUJJFKJBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(5-methyl-1,2-oxazol-3-yl)-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)ethanediamide
• IUPAC传统名: N'-(5-methyl-1,2-oxazol-3-yl)-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)ethanediamide
• 别名: N-(5-methylisoxazol-3-yl)-N'-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]ethanediamide

理论计算性质

JChem

• Acid pKa: 10.234725
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.1871083
• LogD (pH = 7.4): -1.7018745
• Log P: -0.38801295
• 摩尔折射率: 97.1422 cm^3
• 极化性: 35.19682 Å^3
• 极化表面积: 126.97 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: 7
• 质子供体: 3
• Log P: -0.93
• LOG S: -2.35
• 极化表面积: 126.97 Å^2
• 可自由旋转的化学键: 5