3-(3-chloro-4-methoxyphenyl)-1-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea

• ChemBase编号: 538661
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: C(=O)(Nc1cc(c(cc1)OC)Cl)NCc1cc(CN2CCCC2)ccc1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C20H24ClN3O2/c1-26-19-8-7-17(12-18(19)21)23-20(25)22-13-15-5-4-6-16(11-15)14-24-9-2-3-10-24/h4-8,11-12H,2-3,9-10,13-14H2,1H3,(H2,22,23,25)
• InChIKey: NPZXWIVWJIQKGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-4-methoxyphenyl)-1-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea
• IUPAC传统名: 3-(3-chloro-4-methoxyphenyl)-1-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea
• 别名: N-(3-chloro-4-methoxyphenyl)-N'-[3-(pyrrolidin-1-ylmethyl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 13.832649
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3036517
• LogD (pH = 7.4): 1.7500845
• Log P: 3.6191275
• 摩尔折射率: 106.4587 cm^3
• 极化性: 40.33844 Å^3
• 极化表面积: 53.6 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: 3.51
• LOG S: -4.92
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6