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

• ChemBase编号: 736322
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(Nc1c(OCc2ccccc2)cccc1)N(C1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)N(C(=O)Nc1ccccc1OCc1ccccc1)C
• InChI: InChI=1S/C20H25N3O2/c1-22-13-12-17(14-22)23(2)20(24)21-18-10-6-7-11-19(18)25-15-16-8-4-3-5-9-16/h3-11,17H,12-15H2,1-2H3,(H,21,24)
• InChIKey: UTFLWIPPAAKQKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.86423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1336417
• LogD (pH = 7.4): 1.90494
• Log P: 2.858411
• 摩尔折射率: 101.0526 cm^3
• 极化性: 38.46085 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.74
• LOG S: -4.01
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5