3-phenyl-N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1,2-oxazole-4-carboxamide

• ChemBase编号: 775975
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1c(noc1)c1ccccc1)C
• Canonical SMILES: O=C(c1conc1c1ccccc1)NC(c1nnc2n1CCNCC2)C
• InChI: InChI=1S/C18H20N6O2/c1-12(17-22-21-15-7-8-19-9-10-24(15)17)20-18(25)14-11-26-23-16(14)13-5-3-2-4-6-13/h2-6,11-12,19H,7-10H2,1H3,(H,20,25)
• InChIKey: ODZVMEHUOSDYOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-phenyl-N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1,2-oxazole-4-carboxamide
• 别名: 3-phenyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.366262
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3758414
• LogD (pH = 7.4): -0.8908103
• Log P: 0.6533445
• 摩尔折射率: 98.0459 cm^3
• 极化性: 37.324856 Å^3
• 极化表面积: 97.87 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: 6
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.78
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 4