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

• ChemBase编号: 732623
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N1CCC(=O)N(CC1)CC
• Canonical SMILES: CCN1CCN(CCC1=O)C(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C17H19N3O3/c1-2-19-10-11-20(9-8-16(19)21)17(22)15-12-14(18-23-15)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3
• InChIKey: BACJFNDUYCQRKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-ethyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)-1,4-diazepan-5-one
• 别名: 4-ethyl-1-[(3-phenyl-5-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): 1.1295489
• LogD (pH = 7.4): 1.129549
• Log P: 1.129549
• 摩尔折射率: 86.1927 cm^3
• 极化性: 33.47888 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -1.85
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2