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

• ChemBase编号: 585695
• 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)c1c(ocn1)C(C)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)c1ncoc1C(C)C)C
• InChI: InChI=1S/C17H26N6O2/c1-10(2)13(16-22-21-12-5-6-18-7-8-23(12)16)20-17(24)14-15(11(3)4)25-9-19-14/h9-11,13,18H,5-8H2,1-4H3,(H,20,24)
• InChIKey: QMTLTHKZYKPLCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.5580169
• 摩尔折射率: 95.318 cm^3
• 极化性: 35.549686 Å^3
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.702786
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.471012
• LogD (pH = 7.4): -0.98575675

Provided by Chembridge

• Log P: 0.39
• LOG S: -2.06
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2