3-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)-1-(4-methylphenyl)urea

• ChemBase编号: 632157
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(Nc1ccc(cc1)C)NCC1CN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C)NCC1CCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C20H25N3O2/c1-15-5-7-18(8-6-15)22-20(25)21-12-17-9-10-23(14-17)13-16-3-2-4-19(24)11-16/h2-8,11,17,24H,9-10,12-14H2,1H3,(H2,21,22,25)
• InChIKey: YLPZUVRISYDCLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)-1-(4-methylphenyl)urea
• IUPAC传统名: 3-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)-1-(4-methylphenyl)urea
• 别名: N-{[1-(3-hydroxybenzyl)pyrrolidin-3-yl]methyl}-N'-(4-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 9.475359
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.2989184
• LogD (pH = 7.4): 2.0544128
• Log P: 2.8690093
• 摩尔折射率: 101.6984 cm^3
• 极化性: 38.310246 Å^3
• 极化表面积: 64.6 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: 3
• Log P: 2.7
• LOG S: -3.4
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5