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

• ChemBase编号: 617792
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)CCN(Cc2cc(ccc2)C)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CCC1=O)Cc1cccc(c1)C
• InChI: InChI=1S/C21H26N2O2/c1-17-5-3-6-18(13-17)15-22-10-9-21(24)23(12-11-22)16-19-7-4-8-20(14-19)25-2/h3-8,13-14H,9-12,15-16H2,1-2H3
• InChIKey: XELDYAVMMUPOSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxyphenyl)methyl]-1-[(3-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-methoxyphenyl)methyl]-1-[(3-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 4-(3-methoxybenzyl)-1-(3-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): 0.81476724
• LogD (pH = 7.4): 2.5636678
• Log P: 3.1787465
• 摩尔折射率: 101.1483 cm^3
• 极化性: 39.108974 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: 3.88
• LOG S: -1.99
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4