3-{[1-(hydroxymethyl)cyclopropyl]methyl}-1-[3-(3-methylphenyl)phenyl]urea

• ChemBase编号: 351638
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C1(CC1)(CNC(=O)Nc1cc(c2cc(ccc2)C)ccc1)CO
• Canonical SMILES: OCC1(CNC(=O)Nc2cccc(c2)c2cccc(c2)C)CC1
• InChI: InChI=1S/C19H22N2O2/c1-14-4-2-5-15(10-14)16-6-3-7-17(11-16)21-18(23)20-12-19(13-22)8-9-19/h2-7,10-11,22H,8-9,12-13H2,1H3,(H2,20,21,23)
• InChIKey: NONWUUOVQFLZSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(hydroxymethyl)cyclopropyl]methyl}-1-[3-(3-methylphenyl)phenyl]urea
• IUPAC传统名: 3-{[1-(hydroxymethyl)cyclopropyl]methyl}-1-[3-(3-methylphenyl)phenyl]urea
• 别名: N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N'-(3'-methylbiphenyl-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.427216
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.1395404
• LogD (pH = 7.4): 3.13954
• Log P: 3.1395404
• 摩尔折射率: 92.7866 cm^3
• 极化性: 36.332283 Å^3
• 极化表面积: 61.36 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: 2
• 质子供体: 3
• Log P: 3.06
• LOG S: -4.08
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5