2-[(4-chlorophenyl)methyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 505896
• 分子式: C20H19ClN2O4
• 平均质量: 386.82886
• 单一同位素质量: 386.10333478
• SMILES: n1c(oc2c1cc(C(=O)N([C@@H]1[C@@H](O)COC1)C)cc2)Cc1ccc(Cl)cc1
• Canonical SMILES: O[C@H]1COC[C@@H]1N(C(=O)c1ccc2c(c1)nc(o2)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H19ClN2O4/c1-23(16-10-26-11-17(16)24)20(25)13-4-7-18-15(9-13)22-19(27-18)8-12-2-5-14(21)6-3-12/h2-7,9,16-17,24H,8,10-11H2,1H3/t16-,17-/m0/s1
• InChIKey: XACFLCUBSDIJLE-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1,3-benzoxazole-5-carboxamide
• 别名: 2-(4-chlorobenzyl)-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N-methyl-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.726402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3902378
• LogD (pH = 7.4): 2.3902385
• Log P: 2.3902388
• 摩尔折射率: 100.2695 cm^3
• 极化性: 39.688793 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4