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

• ChemBase编号: 710564
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(c1cc(cc(c1)C)C)N1CCC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C22H26N2O3/c1-16-12-17(2)14-19(13-16)22(26)23-9-8-21(25)24(11-10-23)15-18-4-6-20(27-3)7-5-18/h4-7,12-14H,8-11,15H2,1-3H3
• InChIKey: IRXHVIWXBQSNPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylbenzoyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(3,5-dimethylbenzoyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(3,5-dimethylbenzoyl)-4-(4-methoxybenzyl)-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): 3.0487633
• LogD (pH = 7.4): 3.0487635
• Log P: 3.0487635
• 摩尔折射率: 106.5186 cm^3
• 极化性: 40.325207 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.07
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3