1-[2-(ethylsulfanyl)phenyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase编号: 359369
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: C1(=O)N(CCNC(=O)Nc2c(SCC)cccc2)CCCO1
• Canonical SMILES: CCSc1ccccc1NC(=O)NCCN1CCCOC1=O
• InChI: InChI=1S/C15H21N3O3S/c1-2-22-13-7-4-3-6-12(13)17-14(19)16-8-10-18-9-5-11-21-15(18)20/h3-4,6-7H,2,5,8-11H2,1H3,(H2,16,17,19)
• InChIKey: HLVRYRYZKKTUCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(ethylsulfanyl)phenyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• IUPAC传统名: 1-[2-(ethylsulfanyl)phenyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• 别名: N-[2-(ethylthio)phenyl]-N'-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.578784
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7355986
• LogD (pH = 7.4): 1.735596
• Log P: 1.7355987
• 摩尔折射率: 88.8614 cm^3
• 极化性: 33.4822 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.27
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6