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

• ChemBase编号: 856402
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: N1(C(=O)CCN(Cc2cc(c(cc2)F)OC)CC1)Cc1c(C)cccc1
• Canonical SMILES: COc1cc(ccc1F)CN1CCN(C(=O)CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H25FN2O2/c1-16-5-3-4-6-18(16)15-24-12-11-23(10-9-21(24)25)14-17-7-8-19(22)20(13-17)26-2/h3-8,13H,9-12,14-15H2,1-2H3
• InChIKey: AQVLAIMGRTXWGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluoro-3-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[(4-fluoro-3-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(4-fluoro-3-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): 2.00642
• LogD (pH = 7.4): 3.2248974
• Log P: 3.3214483
• 摩尔折射率: 101.3647 cm^3
• 极化性: 38.74588 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: 3.91
• LOG S: -2.38
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4