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

• ChemBase编号: 333133
• 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)cc(no1)C(C)C
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C21H27N3O3/c1-4-17-14-23(21(26)19-12-18(15(2)3)22-27-19)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: LCRUMGGGMPBPIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(3-isopropyl-1,2-oxazole-5-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(3-isopropylisoxazol-5-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): 2.7781274
• LogD (pH = 7.4): 2.7781281
• Log P: 2.7781281
• 摩尔折射率: 104.0282 cm^3
• 极化性: 39.413662 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: 1.46
• LOG S: -3.14
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5