1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-[2-(thiophen-2-yl)ethyl]urea

• ChemBase编号: 434490
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: C(=O)(N1CCCC1)c1cc(c(NC(=O)NCCc2sccc2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C(=O)N1CCCC1)NCCc1cccs1
• InChI: InChI=1S/C19H23N3O2S/c1-14-13-15(18(23)22-10-2-3-11-22)6-7-17(14)21-19(24)20-9-8-16-5-4-12-25-16/h4-7,12-13H,2-3,8-11H2,1H3,(H2,20,21,24)
• InChIKey: PNGPBFBUQQVFHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-[2-(thiophen-2-yl)ethyl]urea
• IUPAC传统名: 1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-[2-(thiophen-2-yl)ethyl]urea
• 别名: N-[2-methyl-4-(pyrrolidin-1-ylcarbonyl)phenyl]-N'-[2-(2-thienyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.098014
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2443135
• LogD (pH = 7.4): 3.2443128
• Log P: 3.2443137
• 摩尔折射率: 102.3163 cm^3
• 极化性: 37.675762 Å^3
• 极化表面积: 61.44 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: 2.53
• LOG S: -3.97
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5