4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one

• ChemBase编号: 528830
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: C(=O)(c1c(c(F)ccc1)OC)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cccc(c1OC)F
• InChI: InChI=1S/C22H25FN2O3/c1-3-17-15-24(22(27)18-10-7-11-19(23)21(18)28-2)13-12-20(26)25(17)14-16-8-5-4-6-9-16/h4-11,17H,3,12-15H2,1-2H3
• InChIKey: XDRIQUUBQKMRQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-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): 3.10372
• LogD (pH = 7.4): 3.10372
• Log P: 3.10372
• 摩尔折射率: 105.5954 cm^3
• 极化性: 40.156395 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: 2.94
• LOG S: -4.51
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5