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

• ChemBase编号: 588061
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C(=O)(c1c(c(OC)ccc1)O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cccc(c1O)OC
• InChI: InChI=1S/C22H26N2O4/c1-3-17-15-23(22(27)18-10-7-11-19(28-2)21(18)26)13-12-20(25)24(17)14-16-8-5-4-6-9-16/h4-11,17,26H,3,12-15H2,1-2H3
• InChIKey: RFVUKSUNSIUSQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.714929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3071902
• LogD (pH = 7.4): 3.2870834
• Log P: 3.307453
• 摩尔折射率: 107.3599 cm^3
• 极化性: 41.094776 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.4
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5