6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-4-[2-(methylsulfanyl)benzoyl]-1,4-diazepan-2-one

• ChemBase编号: 379969
• 分子式: C23H31N3O4S
• 平均质量: 445.57494
• 单一同位素质量: 445.20352749
• SMILES: N1(C(=O)c2c(SC)cccc2)CC(=O)N(CC(C1)OCc1c(onc1C)C)CC(C)C
• Canonical SMILES: CSc1ccccc1C(=O)N1CC(OCc2c(C)noc2C)CN(C(=O)C1)CC(C)C
• InChI: InChI=1S/C23H31N3O4S/c1-15(2)10-25-11-18(29-14-20-16(3)24-30-17(20)4)12-26(13-22(25)27)23(28)19-8-6-7-9-21(19)31-5/h6-9,15,18H,10-14H2,1-5H3
• InChIKey: WDKUWQRTQVSUFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-4-[2-(methylsulfanyl)benzoyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-4-[2-(methylsulfanyl)benzoyl]-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-isobutyl-4-[2-(methylthio)benzoyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.433376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5233326
• LogD (pH = 7.4): 2.5233676
• Log P: 2.5233681
• 摩尔折射率: 123.6736 cm^3
• 极化性: 46.763542 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.86
• LOG S: -2.9
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5