1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-[2-(4-methoxyphenyl)phenyl]-1-methylurea

• ChemBase编号: 497167
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1ccccc1c1ccc(cc1)OC)C
• InChI: InChI=1S/C22H28N2O4/c1-24(15-22(16-25)11-13-28-14-12-22)21(26)23-20-6-4-3-5-19(20)17-7-9-18(27-2)10-8-17/h3-10,25H,11-16H2,1-2H3,(H,23,26)
• InChIKey: VRAIWPDZUSUWST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.813172
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3333335
• LogD (pH = 7.4): 2.3333318
• Log P: 2.3333335
• 摩尔折射率: 110.4568 cm^3
• 极化性: 43.277653 Å^3
• 极化表面积: 71.03 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: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.85
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6