4-benzyl-1-(2,3-difluoro-4-methylbenzoyl)-3-ethyl-1,4-diazepan-5-one

• ChemBase编号: 471468
• 分子式: C22H24F2N2O2
• 平均质量: 386.4349664
• 单一同位素质量: 386.18058446
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)c(c(c(cc1)C)F)F
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccc(c(c1F)F)C
• InChI: InChI=1S/C22H24F2N2O2/c1-3-17-14-25(22(28)18-10-9-15(2)20(23)21(18)24)12-11-19(27)26(17)13-16-7-5-4-6-8-16/h4-10,17H,3,11-14H2,1-2H3
• InChIKey: QVINZGRYIOSBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-(2,3-difluoro-4-methylbenzoyl)-3-ethyl-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-1-(2,3-difluoro-4-methylbenzoyl)-3-ethyl-1,4-diazepan-5-one
• 别名: 4-benzyl-1-(2,3-difluoro-4-methylbenzoyl)-3-ethyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9175146
• LogD (pH = 7.4): 3.9175146
• Log P: 3.9175146
• 摩尔折射率: 104.3898 cm^3
• 极化性: 39.084694 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.33
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4