2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-4-(2-propylpyrrolidine-1-carbonyl)-1,3-oxazole

• ChemBase编号: 615416
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: c1(C(=O)N2C(CCC2)CCC)nc(oc1)COc1cc2c(ccc(c2)OC)cc1
• Canonical SMILES: CCCC1CCCN1C(=O)c1coc(n1)COc1ccc2c(c1)cc(cc2)OC
• InChI: InChI=1S/C23H26N2O4/c1-3-5-18-6-4-11-25(18)23(26)21-14-29-22(24-21)15-28-20-10-8-16-7-9-19(27-2)12-17(16)13-20/h7-10,12-14,18H,3-6,11,15H2,1-2H3
• InChIKey: STOMIZRMTZDVTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8602173
• LogD (pH = 7.4): 3.8602173
• Log P: 3.8602173
• 摩尔折射率: 109.6682 cm^3
• 极化性: 43.432384 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.45
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7