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

• ChemBase编号: 354070
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: C1(=O)N(CCN(Cc2c(cc(cc2)F)F)CC1)CCOc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCN(C(=O)CC1)CCOc1ccccc1
• InChI: InChI=1S/C20H22F2N2O2/c21-17-7-6-16(19(22)14-17)15-23-9-8-20(25)24(11-10-23)12-13-26-18-4-2-1-3-5-18/h1-7,14H,8-13,15H2
• InChIKey: JFDCEDPJYUFZAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6237888
• LogD (pH = 7.4): 2.9110215
• Log P: 3.0279768
• 摩尔折射率: 96.0163 cm^3
• 极化性: 36.67657 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 4.28
• LOG S: -1.98
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6