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

• ChemBase编号: 401148
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)CCN(C(=O)Cc2cc(ccc2)C)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C22H26N2O3/c1-17-4-3-5-19(14-17)15-22(26)23-11-10-21(25)24(13-12-23)16-18-6-8-20(27-2)9-7-18/h3-9,14H,10-13,15-16H2,1-2H3
• InChIKey: HSRBULMTBCKHCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxyphenyl)methyl]-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-methoxyphenyl)methyl]-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one
• 别名: 4-(4-methoxybenzyl)-1-[(3-methylphenyl)acetyl]-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): 2.5155075
• LogD (pH = 7.4): 2.5155075
• Log P: 2.5155075
• 摩尔折射率: 105.5288 cm^3
• 极化性: 40.618958 Å^3
• 极化表面积: 49.85 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: 2.88
• LOG S: -2.47
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4