N-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,2,2,6,6-pentamethylpiperidin-4-amine

• ChemBase编号: 382245
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: c1(nc(c(o1)C)CN(C1CC(NC(C1)(C)C)(C)C)C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN(C1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C26H35N3O2/c1-17-22(16-29(6)18-14-25(2,3)28-26(4,5)15-18)27-24(31-17)21-12-13-23(30-7)20-11-9-8-10-19(20)21/h8-13,18,28H,14-16H2,1-7H3
• InChIKey: JYNVUCGYBAKNIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,2,2,6,6-pentamethylpiperidin-4-amine
• IUPAC传统名: N-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,2,2,6,6-pentamethylpiperidin-4-amine
• 别名: N-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,2,2,6,6-pentamethyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6242962
• LogD (pH = 7.4): 0.9937123
• Log P: 4.0322046
• 摩尔折射率: 136.223 cm^3
• 极化性: 51.02827 Å^3
• 极化表面积: 50.53 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: 1
• Log P: 4.85
• LOG S: -4.24
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 4