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

• ChemBase编号: 426841
• 分子式: C24H20N2O5
• 平均质量: 416.426
• 单一同位素质量: 416.13722175
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)N(Cc1occc1)CC#C
• Canonical SMILES: C#CCN(C(=O)c1noc(c1)COc1ccc(c2c1cccc2)OC)Cc1ccco1
• InChI: InChI=1S/C24H20N2O5/c1-3-12-26(15-17-7-6-13-29-17)24(27)21-14-18(31-25-21)16-30-23-11-10-22(28-2)19-8-4-5-9-20(19)23/h1,4-11,13-14H,12,15-16H2,2H3
• InChIKey: LNMNMOHZTJBUMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-(prop-2-yn-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-(prop-2-yn-1-yl)-1,2-oxazole-3-carboxamide
• 别名: N-(2-furylmethyl)-5-{[(4-methoxy-1-naphthyl)oxy]methyl}-N-2-propyn-1-yl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3530452
• LogD (pH = 7.4): 3.3530452
• Log P: 3.3530452
• 摩尔折射率: 114.4502 cm^3
• 极化性: 44.012634 Å^3
• 极化表面积: 77.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.02
• LOG S: -5.17
• 极化表面积: 77.94 Å^2
• 可自由旋转的化学键: 8