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

• ChemBase编号: 400083
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)CCN(C(=O)c2cc(c(cc2)C)F)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C22H25FN2O2/c1-3-19-15-24(22(27)18-10-9-16(2)20(23)13-18)12-11-21(26)25(19)14-17-7-5-4-6-8-17/h4-10,13,19H,3,11-12,14-15H2,1-2H3
• InChIKey: UCUSNZNMCALFIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-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): 3.7748125
• LogD (pH = 7.4): 3.7748127
• Log P: 3.7748127
• 摩尔折射率: 104.1734 cm^3
• 极化性: 39.385704 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: 3.17
• LOG S: -4.59
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4