4-[(3-methoxyphenyl)methyl]-1-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-5-one

• ChemBase编号: 494284
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: N1(C(=O)CCN(C(=O)c2ccc(cc2)CC(C)C)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CCC1=O)C(=O)c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C24H30N2O3/c1-18(2)15-19-7-9-21(10-8-19)24(28)25-12-11-23(27)26(14-13-25)17-20-5-4-6-22(16-20)29-3/h4-10,16,18H,11-15,17H2,1-3H3
• InChIKey: DRVNDNBFQLIZQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxyphenyl)methyl]-1-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-methoxyphenyl)methyl]-1-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-5-one
• 别名: 1-(4-isobutylbenzoyl)-4-(3-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): 3.7114985
• LogD (pH = 7.4): 3.7114985
• Log P: 3.7114985
• 摩尔折射率: 115.228 cm^3
• 极化性: 44.084858 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.22
• LOG S: -3.46
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4