3-{[1-(hydroxymethyl)cyclobutyl]methyl}-1-(2-methoxy-5-phenylphenyl)-3-methylurea

• ChemBase编号: 790581
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(Nc1cc(ccc1OC)c1ccccc1)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)Nc1cc(ccc1OC)c1ccccc1)C
• InChI: InChI=1S/C21H26N2O3/c1-23(14-21(15-24)11-6-12-21)20(25)22-18-13-17(9-10-19(18)26-2)16-7-4-3-5-8-16/h3-5,7-10,13,24H,6,11-12,14-15H2,1-2H3,(H,22,25)
• InChIKey: XZSWSCYMRMIXMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(hydroxymethyl)cyclobutyl]methyl}-1-(2-methoxy-5-phenylphenyl)-3-methylurea
• IUPAC传统名: 3-{[1-(hydroxymethyl)cyclobutyl]methyl}-1-(2-methoxy-5-phenylphenyl)-3-methylurea
• 别名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N'-(4-methoxybiphenyl-3-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.81657
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1366923
• LogD (pH = 7.4): 3.1366768
• Log P: 3.1366925
• 摩尔折射率: 103.7063 cm^3
• 极化性: 40.753574 Å^3
• 极化表面积: 61.8 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: 2.83
• LOG S: -4.2
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6