1-(2-methoxy-5-methylphenyl)-3-[2-(propan-2-ylsulfanyl)ethyl]urea

• ChemBase编号: 729412
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: C(=O)(Nc1c(ccc(c1)C)OC)NCCSC(C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCSC(C)C)C
• InChI: InChI=1S/C14H22N2O2S/c1-10(2)19-8-7-15-14(17)16-12-9-11(3)5-6-13(12)18-4/h5-6,9-10H,7-8H2,1-4H3,(H2,15,16,17)
• InChIKey: KZHQBNCMKNMQHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-methylphenyl)-3-[2-(propan-2-ylsulfanyl)ethyl]urea
• IUPAC传统名: 3-[2-(isopropylsulfanyl)ethyl]-1-(2-methoxy-5-methylphenyl)urea
• 别名: N-[2-(isopropylthio)ethyl]-N'-(2-methoxy-5-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.999974
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.815033
• LogD (pH = 7.4): 2.8150227
• Log P: 2.815033
• 摩尔折射率: 82.3905 cm^3
• 极化性: 31.053635 Å^3
• 极化表面积: 50.36 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: 2
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.0
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6