1-[4-(ethylsulfanyl)phenyl]-3-[2-(3-methoxyphenoxy)ethyl]-3-methylurea

• ChemBase编号: 414538
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: C(=O)(Nc1ccc(SCC)cc1)N(CCOc1cc(OC)ccc1)C
• Canonical SMILES: CCSc1ccc(cc1)NC(=O)N(CCOc1cccc(c1)OC)C
• InChI: InChI=1S/C19H24N2O3S/c1-4-25-18-10-8-15(9-11-18)20-19(22)21(2)12-13-24-17-7-5-6-16(14-17)23-3/h5-11,14H,4,12-13H2,1-3H3,(H,20,22)
• InChIKey: DMNAEOOWILNCOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(ethylsulfanyl)phenyl]-3-[2-(3-methoxyphenoxy)ethyl]-3-methylurea
• IUPAC传统名: 1-[4-(ethylsulfanyl)phenyl]-3-[2-(3-methoxyphenoxy)ethyl]-3-methylurea
• 别名: N'-[4-(ethylthio)phenyl]-N-[2-(3-methoxyphenoxy)ethyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.4675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6923883
• LogD (pH = 7.4): 3.6923878
• Log P: 3.6923883
• 摩尔折射率: 103.9632 cm^3
• 极化性: 39.538857 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.91
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8