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

• ChemBase编号: 858971
• 分子式: C22H24N2O6
• 平均质量: 412.43576
• 单一同位素质量: 412.1634365
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N(CC1COCCO1)C
• InChI: InChI=1S/C22H24N2O6/c1-24(11-19-12-27-7-8-28-19)22(25)20-13-30-21(23-20)14-29-18-6-4-15-3-5-17(26-2)9-16(15)10-18/h3-6,9-10,13,19H,7-8,11-12,14H2,1-2H3
• InChIKey: XBSSSHAPFLPNDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8650448
• LogD (pH = 7.4): 1.8650448
• Log P: 1.8650448
• 摩尔折射率: 108.3716 cm^3
• 极化性: 42.999546 Å^3
• 极化表面积: 83.26 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: 7
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.62
• 极化表面积: 83.26 Å^2
• 可自由旋转的化学键: 7