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

• ChemBase编号: 757936
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(noc(c1)C1CC1)C(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1noc(c1)C1CC1
• InChI: InChI=1S/C21H25N3O3/c1-2-17-14-23(21(26)18-12-19(27-22-18)16-8-9-16)11-10-20(25)24(17)13-15-6-4-3-5-7-15/h3-7,12,16-17H,2,8-11,13-14H2,1H3
• InChIKey: SUMFSTKPBJRKAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3-ethyl-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3-ethyl-1,4-diazepan-5-one
• 别名: 4-benzyl-1-[(5-cyclopropylisoxazol-3-yl)carbonyl]-3-ethyl-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): 2.4924157
• LogD (pH = 7.4): 2.4924157
• Log P: 2.4924157
• 摩尔折射率: 102.3289 cm^3
• 极化性: 38.693897 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 1.37
• LOG S: -3.05
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5