4-benzyl-3-ethyl-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1,4-diazepan-5-one

• ChemBase编号: 446888
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C21H27N3O3/c1-4-17-14-23(21(26)18-12-19(15(2)3)27-22-18)11-10-20(25)24(17)13-16-8-6-5-7-9-16/h5-9,12,15,17H,4,10-11,13-14H2,1-3H3
• InChIKey: AALCCGQLFDZQOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(5-isopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(5-isopropylisoxazol-3-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): 2.9561415
• LogD (pH = 7.4): 2.9561417
• Log P: 2.9561417
• 摩尔折射率: 104.1311 cm^3
• 极化性: 39.41604 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: 1.66
• LOG S: -3.31
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5