4-(2-methoxyethyl)-1-[4-(4-methylphenyl)benzoyl]-1,4-diazepan-5-one

• ChemBase编号: 760305
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(N1CCC(=O)N(CC1)CCOC)c1ccc(c2ccc(cc2)C)cc1
• Canonical SMILES: COCCN1CCN(CCC1=O)C(=O)c1ccc(cc1)c1ccc(cc1)C
• InChI: InChI=1S/C22H26N2O3/c1-17-3-5-18(6-4-17)19-7-9-20(10-8-19)22(26)24-12-11-21(25)23(13-14-24)15-16-27-2/h3-10H,11-16H2,1-2H3
• InChIKey: VRRPCQKDNSYBAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethyl)-1-[4-(4-methylphenyl)benzoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-(2-methoxyethyl)-1-[4-(4-methylphenyl)benzoyl]-1,4-diazepan-5-one
• 别名: 4-(2-methoxyethyl)-1-[(4'-methyl-4-biphenylyl)carbonyl]-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): 2.56879
• LogD (pH = 7.4): 2.5687902
• Log P: 2.5687902
• 摩尔折射率: 106.5813 cm^3
• 极化性: 41.77764 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: 3.45
• LOG S: -3.05
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4