5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 838536
• 分子式: C24H23N3O4
• 平均质量: 417.45712
• 单一同位素质量: 417.16885623
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C24H23N3O4/c1-16-13-25-11-10-17(16)14-27(2)24(28)21-12-18(31-26-21)15-30-23-9-8-22(29-3)19-6-4-5-7-20(19)23/h4-13H,14-15H2,1-3H3
• InChIKey: LRWOKEGQRNZYGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0848708
• LogD (pH = 7.4): 3.3551083
• Log P: 3.3604646
• 摩尔折射率: 117.3634 cm^3
• 极化性: 45.422207 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.6
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6