3-[4-(3-methoxyphenyl)phenyl]-1-methyl-1-[2-(oxan-4-yl)ethyl]urea

• ChemBase编号: 564383
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(Nc1ccc(c2cc(OC)ccc2)cc1)N(CCC1CCOCC1)C
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C22H28N2O3/c1-24(13-10-17-11-14-27-15-12-17)22(25)23-20-8-6-18(7-9-20)19-4-3-5-21(16-19)26-2/h3-9,16-17H,10-15H2,1-2H3,(H,23,25)
• InChIKey: DUTKWVBOYLRNRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methoxyphenyl)phenyl]-1-methyl-1-[2-(oxan-4-yl)ethyl]urea
• IUPAC传统名: 3-[4-(3-methoxyphenyl)phenyl]-1-methyl-1-[2-(oxan-4-yl)ethyl]urea
• 别名: N'-(3'-methoxybiphenyl-4-yl)-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.395289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6027186
• LogD (pH = 7.4): 3.6027184
• Log P: 3.6027186
• 摩尔折射率: 108.962 cm^3
• 极化性: 42.672684 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 3.44
• LOG S: -4.82
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6