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

• ChemBase编号: 524786
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(=O)N(C(C1)CC)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-3-8-18-13-19(22-27-18)21(26)23-12-11-20(25)24(17(4-2)15-23)14-16-9-6-5-7-10-16/h5-7,9-10,13,17H,3-4,8,11-12,14-15H2,1-2H3
• InChIKey: CJEUWLYGCFNXCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(5-propyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(5-propyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(5-propyl-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): 3.0357375
• LogD (pH = 7.4): 3.0357375
• Log P: 3.0357375
• 摩尔折射率: 104.2605 cm^3
• 极化性: 39.416412 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.46
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6