1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 705265
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)NC)CC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1nc(oc1C)c1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C22H25N3O3/c1-14-19(13-25-11-10-15(12-25)21(26)23-2)24-22(28-14)18-8-9-20(27-3)17-7-5-4-6-16(17)18/h4-9,15H,10-13H2,1-3H3,(H,23,26)
• InChIKey: HACVSLCTJAHEHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5306718
• LogD (pH = 7.4): 1.240559
• Log P: 2.1953259
• 摩尔折射率: 118.2984 cm^3
• 极化性: 43.279472 Å^3
• 极化表面积: 67.6 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: 2.64
• LOG S: -4.22
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5