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

• ChemBase编号: 440200
• 分子式: C20H22F2N2O
• 平均质量: 344.3982864
• 单一同位素质量: 344.17001977
• SMILES: N1(C(=O)CCN(Cc2c(cc(cc2)F)F)CC1)Cc1c(C)cccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCN(C(=O)CC1)Cc1ccccc1C
• InChI: InChI=1S/C20H22F2N2O/c1-15-4-2-3-5-16(15)14-24-11-10-23(9-8-20(24)25)13-17-6-7-18(21)12-19(17)22/h2-7,12H,8-11,13-14H2,1H3
• InChIKey: SCDYSNMTQKDKDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-difluorophenyl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2,4-difluorophenyl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(2,4-difluorobenzyl)-4-(2-methylbenzyl)-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): 2.7624688
• LogD (pH = 7.4): 3.5889497
• Log P: 3.6218216
• 摩尔折射率: 95.1179 cm^3
• 极化性: 35.895145 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: 4.2
• LOG S: -2.73
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4