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

• ChemBase编号: 584599
• 分子式: C25H22N2O4
• 平均质量: 414.45318
• 单一同位素质量: 414.15795719
• SMILES: c1(C(=O)N2C(CC2)c2ccccc2)nc(oc1)COc1cc2c(cc1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N1CCC1c1ccccc1
• InChI: InChI=1S/C25H22N2O4/c1-29-20-9-7-17-8-10-21(14-19(17)13-20)30-16-24-26-22(15-31-24)25(28)27-12-11-23(27)18-5-3-2-4-6-18/h2-10,13-15,23H,11-12,16H2,1H3
• InChIKey: PIPBYGLRAWVHPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-4-(2-phenylazetidine-1-carbonyl)-1,3-oxazole
• IUPAC传统名: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-4-(2-phenylazetidine-1-carbonyl)-1,3-oxazole
• 别名: 2-{[(7-methoxy-2-naphthyl)oxy]methyl}-4-[(2-phenylazetidin-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): 3.7434287
• LogD (pH = 7.4): 3.7434287
• Log P: 3.7434287
• 摩尔折射率: 115.7626 cm^3
• 极化性: 45.659718 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: 2.32
• LOG S: -4.2
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6