6-cyclopropyl-4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-3-methyl-[1,2]oxazolo[5,4-b]pyridine

• ChemBase编号: 517536
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12c(c(C(=O)N3Cc4n(cnc4)CCC3)cc(n1)C1CC1)c(no2)C
• Canonical SMILES: O=C(c1cc(nc2c1c(C)no2)C1CC1)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C18H19N5O2/c1-11-16-14(7-15(12-3-4-12)20-17(16)25-21-11)18(24)22-5-2-6-23-10-19-8-13(23)9-22/h7-8,10,12H,2-6,9H2,1H3
• InChIKey: WMTBFKGQFQCFQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-3-methyl-[1,2]oxazolo[5,4-b]pyridine
• IUPAC传统名: 6-cyclopropyl-4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-3-methyl-[1,2]oxazolo[5,4-b]pyridine
• 别名: 8-[(6-cyclopropyl-3-methylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.010003824
• LogD (pH = 7.4): 0.45263502
• Log P: 0.4851028
• 摩尔折射率: 92.3154 cm^3
• 极化性: 34.664898 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.23
• LOG S: -2.77
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 2