4-[(2-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 836170
• 分子式: C19H19ClF2N2O
• 平均质量: 364.8167664
• 单一同位素质量: 364.11539736
• SMILES: N1(C(=O)CCN(Cc2c(cc(cc2)F)F)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCN(C(=O)CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H19ClF2N2O/c20-17-4-2-1-3-14(17)13-24-10-9-23(8-7-19(24)25)12-15-5-6-16(21)11-18(15)22/h1-6,11H,7-10,12-13H2
• InChIKey: ZIOMAFDAEMKVQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]-1,4-diazepan-5-one
• 别名: 4-(2-chlorobenzyl)-1-(2,4-difluorobenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.93508
• LogD (pH = 7.4): 3.6859496
• Log P: 3.7124448
• 摩尔折射率: 94.8815 cm^3
• 极化性: 36.04463 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.46
• LOG S: -2.89
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4