1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase编号: 334995
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(noc1CCC(=O)N1Cc2n(cnc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c24-17(22-9-4-10-23-13-19-11-15(23)12-22)8-7-16-20-18(21-25-16)14-5-2-1-3-6-14/h1-3,5-6,11,13H,4,7-10,12H2
• InChIKey: PGGHSFAHUIEIAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-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): 0.8125955
• LogD (pH = 7.4): 1.3464627
• Log P: 1.3822721
• 摩尔折射率: 104.2728 cm^3
• 极化性: 35.499195 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.07
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4