1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-3-(thiophen-2-ylmethyl)urea

• ChemBase编号: 766827
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(c(N2CCCC2)cccc1NC(=O)NCc1sccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1C)N1CCCC1)NCc1cccs1
• InChI: InChI=1S/C17H21N3OS/c1-13-15(7-4-8-16(13)20-9-2-3-10-20)19-17(21)18-12-14-6-5-11-22-14/h4-8,11H,2-3,9-10,12H2,1H3,(H2,18,19,21)
• InChIKey: WJQFMLNTPAWWLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-3-(thiophen-2-ylmethyl)urea
• IUPAC传统名: 1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-3-(thiophen-2-ylmethyl)urea
• 别名: N-(2-methyl-3-pyrrolidin-1-ylphenyl)-N'-(2-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.626619
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7107558
• LogD (pH = 7.4): 3.7649667
• Log P: 3.765704
• 摩尔折射率: 93.0077 cm^3
• 极化性: 34.128418 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.54
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4