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

• ChemBase编号: 669982
• 分子式: C21H22N2O6
• 平均质量: 398.40918
• 单一同位素质量: 398.14778643
• SMILES: c1(C(=O)N2C(COCC2)CO)nc(oc1)COc1cc2c(cc1)ccc(c2)OC
• Canonical SMILES: OCC1COCCN1C(=O)c1coc(n1)COc1ccc2c(c1)cc(cc2)OC
• InChI: InChI=1S/C21H22N2O6/c1-26-17-4-2-14-3-5-18(9-15(14)8-17)28-13-20-22-19(12-29-20)21(25)23-6-7-27-11-16(23)10-24/h2-5,8-9,12,16,24H,6-7,10-11,13H2,1H3
• InChIKey: XPDMNOINQYTQQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.020028
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2219183
• LogD (pH = 7.4): 1.2219183
• Log P: 1.2219183
• 摩尔折射率: 103.6204 cm^3
• 极化性: 41.092632 Å^3
• 极化表面积: 94.26 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: 7
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.99
• 极化表面积: 94.26 Å^2
• 可自由旋转的化学键: 6