3-cyclopropyl-3-[(4-hydroxy-3-methoxyphenyl)methyl]-1-[4-(methylsulfanyl)phenyl]urea

• ChemBase编号: 863513
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: C(=O)(N(C1CC1)Cc1cc(c(cc1)O)OC)Nc1ccc(SC)cc1
• Canonical SMILES: COc1cc(ccc1O)CN(C(=O)Nc1ccc(cc1)SC)C1CC1
• InChI: InChI=1S/C19H22N2O3S/c1-24-18-11-13(3-10-17(18)22)12-21(15-6-7-15)19(23)20-14-4-8-16(25-2)9-5-14/h3-5,8-11,15,22H,6-7,12H2,1-2H3,(H,20,23)
• InChIKey: KFLIRJUMQYLUOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-3-[(4-hydroxy-3-methoxyphenyl)methyl]-1-[4-(methylsulfanyl)phenyl]urea
• IUPAC传统名: 3-cyclopropyl-3-[(4-hydroxy-3-methoxyphenyl)methyl]-1-[4-(methylsulfanyl)phenyl]urea
• 别名: N-cyclopropyl-N-(4-hydroxy-3-methoxybenzyl)-N'-[4-(methylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 9.928261
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6817648
• LogD (pH = 7.4): 3.6805046
• Log P: 3.681781
• 摩尔折射率: 102.4179 cm^3
• 极化性: 38.736362 Å^3
• 极化表面积: 61.8 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: 2.45
• LOG S: -3.91
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6