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

• ChemBase编号: 343819
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)N(CC1OCCCC1)C
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C21H26N2O3/c1-23(15-18-7-5-6-14-26-18)21(24)22-20-9-4-3-8-19(20)16-10-12-17(25-2)13-11-16/h3-4,8-13,18H,5-7,14-15H2,1-2H3,(H,22,24)
• InChIKey: VYSXBMOPMULOBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.805338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6774745
• LogD (pH = 7.4): 3.6774728
• Log P: 3.6774745
• 摩尔折射率: 103.8462 cm^3
• 极化性: 40.82862 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 3.12
• LOG S: -4.45
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5