1-[3-(benzyloxy)phenyl]-3-[(1,3-dimethylpyrrolidin-3-yl)methyl]urea

• ChemBase编号: 603163
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(Nc1cc(OCc2ccccc2)ccc1)NCC1(CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)(C)CNC(=O)Nc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-21(11-12-24(2)16-21)15-22-20(25)23-18-9-6-10-19(13-18)26-14-17-7-4-3-5-8-17/h3-10,13H,11-12,14-16H2,1-2H3,(H2,22,23,25)
• InChIKey: VPULGEPTAPFOCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1549225
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.121346615
• LogD (pH = 7.4): 1.7751445
• Log P: 3.244635
• 摩尔折射率: 105.4824 cm^3
• 极化性: 40.303215 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: 3.95
• LOG S: -5.15
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6