(2R,6S)-1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-2,6-dimethylpiperidine

• ChemBase编号: 756840
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: c1(C(=O)N2[C@H](CCC[C@H]2C)C)nc(oc1)COc1cc2c(cc1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C23H26N2O4/c1-15-5-4-6-16(2)25(15)23(26)21-13-29-22(24-21)14-28-20-10-8-17-7-9-19(27-3)11-18(17)12-20/h7-13,15-16H,4-6,14H2,1-3H3/t15-,16+
• InChIKey: OQEWGTWOFWFFND-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-2,6-dimethylpiperidine
• IUPAC传统名: (2R,6S)-1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-2,6-dimethylpiperidine
• 别名: (2R*,6S*)-1-[(2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]-2,6-dimethylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7542698
• LogD (pH = 7.4): 3.7542698
• Log P: 3.7542698
• 摩尔折射率: 109.563 cm^3
• 极化性: 43.432365 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.6
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4