3-[(1-methylpyrrolidin-3-yl)methyl]-1-(2-phenylphenyl)urea

• ChemBase编号: 612405
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C(=O)(Nc1c(c2ccccc2)cccc1)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C19H23N3O/c1-22-12-11-15(14-22)13-20-19(23)21-18-10-6-5-9-17(18)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H2,20,21,23)
• InChIKey: XUJSGSPDFGKHIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-methylpyrrolidin-3-yl)methyl]-1-(2-phenylphenyl)urea
• IUPAC传统名: 3-[(1-methylpyrrolidin-3-yl)methyl]-1-(2-phenylphenyl)urea
• 别名: N-biphenyl-2-yl-N'-[(1-methylpyrrolidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.929038
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.37518698
• LogD (pH = 7.4): 1.211628
• Log P: 2.832707
• 摩尔折射率: 95.1999 cm^3
• 极化性: 37.355663 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: 2
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.28
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4