4-(benzylamino)-1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}butan-1-one

• ChemBase编号: 570931
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c12n(cnc2)CCCN(C1)C(=O)CCCNCc1ccccc1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)CCCNCc1ccccc1
• InChI: InChI=1S/C18H24N4O/c23-18(8-4-9-19-12-16-6-2-1-3-7-16)21-10-5-11-22-15-20-13-17(22)14-21/h1-3,6-7,13,15,19H,4-5,8-12,14H2
• InChIKey: OBPCKMATNQRKFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzylamino)-1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}butan-1-one
• IUPAC传统名: 4-(benzylamino)-1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}butan-1-one
• 别名: N-benzyl-4-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-yl)-4-oxo-1-butanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.863222
• LogD (pH = 7.4): -1.5232681
• Log P: 0.8137765
• 摩尔折射率: 91.6986 cm^3
• 极化性: 35.312042 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.42
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6