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

• ChemBase编号: 566420
• 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)CCOCC1)C)Nc1ccc(c2c(C)cccc2)cc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1ccc(cc1)c1ccccc1C)C
• InChI: InChI=1S/C22H28N2O3/c1-17-5-3-4-6-20(17)18-7-9-19(10-8-18)23-21(26)24(2)15-22(16-25)11-13-27-14-12-22/h3-10,25H,11-16H2,1-2H3,(H,23,26)
• InChIKey: DMGNXTXWEXPMLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.397237
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.004426
• LogD (pH = 7.4): 3.0044258
• Log P: 3.004426
• 摩尔折射率: 109.0348 cm^3
• 极化性: 42.535103 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 3.11
• LOG S: -4.54
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5