1-benzyl-6-[(4-chlorophenyl)amino]-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione

• ChemBase编号: 475172
• 分子式: C19H14ClN5O2
• 平均质量: 379.79976
• 单一同位素质量: 379.08360239
• SMILES: c12c(ncn2Cc2ccccc2)c(=O)[nH]c(nc1=O)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Nc1[nH]c(=O)c2c(c(=O)n1)n(cn2)Cc1ccccc1
• InChI: InChI=1S/C19H14ClN5O2/c20-13-6-8-14(9-7-13)22-19-23-17(26)15-16(18(27)24-19)25(11-21-15)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,22,23,24,26,27)
• InChIKey: TUHXQZXFFGSPRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-6-[(4-chlorophenyl)amino]-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• IUPAC传统名: 1-benzyl-6-[(4-chlorophenyl)amino]-5H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• 别名: 1-benzyl-6-[(4-chlorophenyl)amino]imidazo[4,5-e][1,3]diazepine-4,8(1H,5H)-dione

理论计算性质

Provided by Chembridge

• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.01

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.114949
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8897703
• LogD (pH = 7.4): 2.882525
• Log P: 2.8898637
• 摩尔折射率: 102.644 cm^3
• 极化性: 37.706013 Å^3
• 极化表面积: 88.38 Å^2