1-[(2,3-difluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 453342
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: N1(C(=O)CCN(Cc2c(c(F)ccc2)F)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CCC1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H22F2N2O2/c1-26-17-6-2-4-15(12-17)13-24-11-10-23(9-8-19(24)25)14-16-5-3-7-18(21)20(16)22/h2-7,12H,8-11,13-14H2,1H3
• InChIKey: ROCGCOIWJULHFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(2,3-difluorobenzyl)-4-(3-methoxybenzyl)-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): 2.1284292
• LogD (pH = 7.4): 2.9208772
• Log P: 2.950729
• 摩尔折射率: 96.5399 cm^3
• 极化性: 36.669865 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -1.93
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4