3-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-1-phenylurea

• ChemBase编号: 839391
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: N1(Cc2c(C#N)cccc2)CC(CNC(=O)Nc2ccccc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(C1)CNC(=O)Nc1ccccc1
• InChI: InChI=1S/C20H22N4O/c21-12-17-6-4-5-7-18(17)15-24-11-10-16(14-24)13-22-20(25)23-19-8-2-1-3-9-19/h1-9,16H,10-11,13-15H2,(H2,22,23,25)
• InChIKey: BZUFDKFZKJHBEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-1-phenylurea
• IUPAC传统名: 3-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-1-phenylurea
• 别名: N-{[1-(2-cyanobenzyl)pyrrolidin-3-yl]methyl}-N'-phenylurea

理论计算性质

JChem

• Acid pKa: 13.588273
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.56951684
• LogD (pH = 7.4): 2.279284
• Log P: 2.766051
• 摩尔折射率: 100.3979 cm^3
• 极化性: 37.775906 Å^3
• 极化表面积: 68.16 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: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.96
• 极化表面积: 68.16 Å^2
• 可自由旋转的化学键: 5