4-benzyl-3-ethyl-1-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 630355
• 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)noc(c1)C
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C19H23N3O3/c1-3-16-13-21(19(24)17-11-14(2)25-20-17)10-9-18(23)22(16)12-15-7-5-4-6-8-15/h4-8,11,16H,3,9-10,12-13H2,1-2H3
• InChIKey: SLMNVVOSLHOPGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(5-methyl-3-isoxazolyl)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): 2.0686464
• LogD (pH = 7.4): 2.0686464
• Log P: 2.0686464
• 摩尔折射率: 95.1355 cm^3
• 极化性: 35.743362 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: 0.78
• LOG S: -2.36
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4