3-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-[3-(methylsulfanyl)phenyl]urea

• ChemBase编号: 433661
• 分子式: C15H23N3OS
• 平均质量: 293.42762
• 单一同位素质量: 293.15618337
• SMILES: C(=O)(Nc1cc(SC)ccc1)NCCC1N(CCC1)C
• Canonical SMILES: CSc1cccc(c1)NC(=O)NCCC1CCCN1C
• InChI: InChI=1S/C15H23N3OS/c1-18-10-4-6-13(18)8-9-16-15(19)17-12-5-3-7-14(11-12)20-2/h3,5,7,11,13H,4,6,8-10H2,1-2H3,(H2,16,17,19)
• InChIKey: KJPXFWRLRBTIKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-[3-(methylsulfanyl)phenyl]urea
• IUPAC传统名: 3-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-[3-(methylsulfanyl)phenyl]urea
• 别名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N'-[3-(methylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.355181
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.053713
• LogD (pH = 7.4): 0.3711769
• Log P: 2.2734725
• 摩尔折射率: 87.349 cm^3
• 极化性: 33.07417 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 2.42
• LOG S: -3.41
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5