1-[(2-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 316254
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: C(=O)(Nc1c(c(N2CCCC2)ccc1)C)N(Cc1c(Cl)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)Nc1cccc(c1C)N1CCCC1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H26ClN3O2/c1-16-19(9-6-10-20(16)24-11-4-5-12-24)23-21(27)25(13-14-26)15-17-7-2-3-8-18(17)22/h2-3,6-10,26H,4-5,11-15H2,1H3,(H,23,27)
• InChIKey: LFKUVDARBLKYNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.448261
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9356565
• LogD (pH = 7.4): 3.9897063
• Log P: 3.9904413
• 摩尔折射率: 112.1116 cm^3
• 极化性: 41.647938 Å^3
• 极化表面积: 55.81 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: 2
• 质子供体: 2
• Log P: 3.83
• LOG S: -5.3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6