4-benzyl-3-ethyl-1-(4-methyl-1,3-oxazole-5-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 668567
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)c(nco1)C
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ocnc1C
• InChI: InChI=1S/C19H23N3O3/c1-3-16-12-21(19(24)18-14(2)20-13-25-18)10-9-17(23)22(16)11-15-7-5-4-6-8-15/h4-8,13,16H,3,9-12H2,1-2H3
• InChIKey: SEEWUCVGQBITDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(4-methyl-1,3-oxazole-5-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(4-methyl-1,3-oxazole-5-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(4-methyl-1,3-oxazol-5-yl)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): 1.1119518
• LogD (pH = 7.4): 1.1119521
• Log P: 1.1119521
• 摩尔折射率: 94.0942 cm^3
• 极化性: 35.739777 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.39
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4