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

• ChemBase编号: 675989
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)Cc1onc(c1)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)Cc1onc(c1)C)C
• InChI: InChI=1S/C17H26N6O2/c1-11(2)8-14(19-16(24)10-13-9-12(3)22-25-13)17-21-20-15-4-5-18-6-7-23(15)17/h9,11,14,18H,4-8,10H2,1-3H3,(H,19,24)
• InChIKey: GBBIDOCWQNOIKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.459275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.123189
• LogD (pH = 7.4): -1.6380341
• Log P: -0.09408432
• 摩尔折射率: 95.4757 cm^3
• 极化性: 35.748882 Å^3

Provided by Chembridge

• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.85