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

• ChemBase编号: 691386
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: N1(C(=O)CCN(Cc2c(cc(cc2)OC)F)CC1)Cc1c(C)cccc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(=O)N(CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H25FN2O2/c1-16-5-3-4-6-17(16)15-24-12-11-23(10-9-21(24)25)14-18-7-8-19(26-2)13-20(18)22/h3-8,13H,9-12,14-15H2,1-2H3
• InChIKey: HRDBEDAIQXZXAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(2-fluoro-4-methoxybenzyl)-4-(2-methylbenzyl)-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): 2.1856916
• LogD (pH = 7.4): 3.2569406
• Log P: 3.3214483
• 摩尔折射率: 101.3647 cm^3
• 极化性: 38.745346 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: 4.11
• LOG S: -2.15
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4