4-(hydroxymethyl)-N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 393165
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(c(c(on1)C)CO)C(=O)NC1c2c(OC(C1)(C)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(NC(=O)c1noc(c1CO)C)CC(O2)(C)C
• InChI: InChI=1S/C18H22N2O5/c1-10-13(9-21)16(20-25-10)17(22)19-14-8-18(2,3)24-15-6-5-11(23-4)7-12(14)15/h5-7,14,21H,8-9H2,1-4H3,(H,19,22)
• InChIKey: UNYRXZMQQBHIIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 4-(hydroxymethyl)-N-(6-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: 4-(hydroxymethyl)-N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.0970335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2846535
• LogD (pH = 7.4): 1.2846458
• Log P: 1.2846535
• 摩尔折射率: 92.2313 cm^3
• 极化性: 34.708702 Å^3
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.52
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 4