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

• ChemBase编号: 462247
• 分子式: C20H23FN2O
• 平均质量: 326.4078232
• 单一同位素质量: 326.17944159
• SMILES: N1(C(=O)CCN(Cc2c(F)cccc2)CC1)Cc1c(C)cccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1C)Cc1ccccc1F
• InChI: InChI=1S/C20H23FN2O/c1-16-6-2-3-7-17(16)15-23-13-12-22(11-10-20(23)24)14-18-8-4-5-9-19(18)21/h2-9H,10-15H2,1H3
• InChIKey: KYTQAFLCTZCXLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(2-fluorobenzyl)-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): 2.021717
• LogD (pH = 7.4): 3.3483517
• Log P: 3.4791195
• 摩尔折射率: 94.9015 cm^3
• 极化性: 36.226852 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: 4.05
• LOG S: -2.35
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4