2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-[(1r,4r)-4-hydroxycyclohexyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 652284
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C22H24N2O5/c1-27-18-8-2-14-3-9-19(11-15(14)10-18)28-13-21-24-20(12-29-21)22(26)23-16-4-6-17(25)7-5-16/h2-3,8-12,16-17,25H,4-7,13H2,1H3,(H,23,26)/t16-,17-
• InChIKey: BSYOAHOWWHLZTA-QAQDUYKDSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-[(1r,4r)-4-hydroxycyclohexyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-[(1r,4r)-4-hydroxycyclohexyl]-1,3-oxazole-4-carboxamide
• 别名: N-(trans-4-hydroxycyclohexyl)-2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.336297
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2596297
• LogD (pH = 7.4): 2.2596252
• Log P: 2.2596297
• 摩尔折射率: 106.3704 cm^3
• 极化性: 42.218685 Å^3
• 极化表面积: 93.82 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: 6
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.63
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 5