3-{[1-(hydroxymethyl)cyclopentyl]methyl}-1-[3-(3-methoxyphenyl)phenyl]-3-methylurea

• ChemBase编号: 835007
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(N(CC1(CO)CCCC1)C)Nc1cc(c2cc(OC)ccc2)ccc1
• Canonical SMILES: OCC1(CCCC1)CN(C(=O)Nc1cccc(c1)c1cccc(c1)OC)C
• InChI: InChI=1S/C22H28N2O3/c1-24(15-22(16-25)11-3-4-12-22)21(26)23-19-9-5-7-17(13-19)18-8-6-10-20(14-18)27-2/h5-10,13-14,25H,3-4,11-12,15-16H2,1-2H3,(H,23,26)
• InChIKey: MSAICQXNRLWGMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(hydroxymethyl)cyclopentyl]methyl}-1-[3-(3-methoxyphenyl)phenyl]-3-methylurea
• IUPAC传统名: 3-{[1-(hydroxymethyl)cyclopentyl]methyl}-1-[3-(3-methoxyphenyl)phenyl]-3-methylurea
• 别名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N'-(3'-methoxybiphenyl-3-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.291031
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5812612
• LogD (pH = 7.4): 3.5812607
• Log P: 3.5812612
• 摩尔折射率: 108.3073 cm^3
• 极化性: 42.59945 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: 3.36
• LOG S: -4.76
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6