1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[3-(methylsulfanyl)propyl]urea

• ChemBase编号: 687675
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: N1(c2cc(NC(=O)NCCCSC)ccc2OCC1=O)CC
• Canonical SMILES: CSCCCNC(=O)Nc1ccc2c(c1)N(CC)C(=O)CO2
• InChI: InChI=1S/C15H21N3O3S/c1-3-18-12-9-11(5-6-13(12)21-10-14(18)19)17-15(20)16-7-4-8-22-2/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,16,17,20)
• InChIKey: OQAJMXIJOOTVJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[3-(methylsulfanyl)propyl]urea
• IUPAC传统名: 1-(4-ethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-3-[3-(methylsulfanyl)propyl]urea
• 别名: N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-[3-(methylthio)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.867456
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1115652
• LogD (pH = 7.4): 1.1115651
• Log P: 1.1115652
• 摩尔折射率: 88.9633 cm^3
• 极化性: 33.465813 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: 1.87
• LOG S: -3.15
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6