N-cyclohexyl-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 538316
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: c1(C(=O)N(C2CCCCC2)C)nc(oc1)COc1cc2c(ccc(c2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C23H26N2O4/c1-25(18-6-4-3-5-7-18)23(26)21-14-29-22(24-21)15-28-20-11-9-16-8-10-19(27-2)12-17(16)13-20/h8-14,18H,3-7,15H2,1-2H3
• InChIKey: FPDDAAQAHKSDFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-cyclohexyl-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-cyclohexyl-2-{[(7-methoxy-2-naphthyl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8700242
• LogD (pH = 7.4): 3.8700242
• Log P: 3.8700242
• 摩尔折射率: 109.5976 cm^3
• 极化性: 43.432404 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.64
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5