3-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1-(3-methoxyphenyl)urea

• ChemBase编号: 454234
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(Nc1cc(OC)ccc1)NCCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)NCCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-26-20-9-5-8-19(14-20)23-21(25)22-12-10-18-11-13-24(16-18)15-17-6-3-2-4-7-17/h2-9,14,18H,10-13,15-16H2,1H3,(H2,22,23,25)
• InChIKey: XDUJMCDVROKFQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1-(3-methoxyphenyl)urea
• IUPAC传统名: 3-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1-(3-methoxyphenyl)urea
• 别名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-N'-(3-methoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.162311
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.23520575
• LogD (pH = 7.4): 1.0330594
• Log P: 3.1552954
• 摩尔折射率: 105.8393 cm^3
• 极化性: 40.305504 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.42
• LOG S: -4.7
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7