1-(4-ethoxyphenyl)-3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]urea

• ChemBase编号: 703074
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C(=O)(N[C@@H]1[C@H](Cc2onc(c2)C)COC1)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H23N3O4/c1-3-24-15-6-4-14(5-7-15)19-18(22)20-17-11-23-10-13(17)9-16-8-12(2)21-25-16/h4-8,13,17H,3,9-11H2,1-2H3,(H2,19,20,22)/t13-,17+/m1/s1
• InChIKey: XDGBIPCSEQPHNC-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethoxyphenyl)-3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]urea
• IUPAC传统名: 1-(4-ethoxyphenyl)-3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]urea
• 别名: N-(4-ethoxyphenyl)-N'-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}urea

理论计算性质

JChem

• Acid pKa: 14.166105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5191499
• LogD (pH = 7.4): 1.519155
• Log P: 1.5191551
• 摩尔折射率: 94.4937 cm^3
• 极化性: 35.412758 Å^3
• 极化表面积: 85.62 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: 5
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.99
• 极化表面积: 85.62 Å^2
• 可自由旋转的化学键: 6