3-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-methyl-1-[4-(4-methylphenyl)phenyl]urea

• ChemBase编号: 556399
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)C)Nc1ccc(c2ccc(cc2)C)cc1
• Canonical SMILES: O[C@H]1COC[C@@H]1N(C(=O)Nc1ccc(cc1)c1ccc(cc1)C)C
• InChI: InChI=1S/C19H22N2O3/c1-13-3-5-14(6-4-13)15-7-9-16(10-8-15)20-19(23)21(2)17-11-24-12-18(17)22/h3-10,17-18,22H,11-12H2,1-2H3,(H,20,23)/t17-,18-/m0/s1
• InChIKey: LLLPBYYPZNGFGI-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-methyl-1-[4-(4-methylphenyl)phenyl]urea
• IUPAC传统名: 3-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-methyl-1-[4-(4-methylphenyl)phenyl]urea
• 别名: N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N-methyl-N'-(4'-methylbiphenyl-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.209455
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6963413
• LogD (pH = 7.4): 2.6963406
• Log P: 2.6963413
• 摩尔折射率: 94.2757 cm^3
• 极化性: 37.001118 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.8
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3