3-methyl-1-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)-3-(1-methylpyrrolidin-3-yl)urea

• ChemBase编号: 393248
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: C(=O)(Nc1c(SCc2ccc(cc2)C)cccc1)N(C1CN(CC1)C)C
• Canonical SMILES: Cc1ccc(cc1)CSc1ccccc1NC(=O)N(C1CCN(C1)C)C
• InChI: InChI=1S/C21H27N3OS/c1-16-8-10-17(11-9-16)15-26-20-7-5-4-6-19(20)22-21(25)24(3)18-12-13-23(2)14-18/h4-11,18H,12-15H2,1-3H3,(H,22,25)
• InChIKey: ZOPDDKVAINGTJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)-3-(1-methylpyrrolidin-3-yl)urea
• IUPAC传统名: 3-methyl-1-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)-3-(1-methylpyrrolidin-3-yl)urea
• 别名: N-methyl-N'-{2-[(4-methylbenzyl)thio]phenyl}-N-(1-methylpyrrolidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.43036
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3222004
• LogD (pH = 7.4): 3.093028
• Log P: 4.0539427
• 摩尔折射率: 112.4387 cm^3
• 极化性: 42.610546 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.46
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5