N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 443149
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(c(c(on1)C)CO)C(=O)NCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: OCc1c(C)onc1C(=O)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C17H20N2O4/c1-10-13(9-20)15(19-23-10)16(21)18-8-11-4-5-14-12(6-11)7-17(2,3)22-14/h4-6,20H,7-9H2,1-3H3,(H,18,21)
• InChIKey: OXUUYUAWKYIAPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(hydroxymethyl)-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.27453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5340115
• LogD (pH = 7.4): 1.5340064
• Log P: 1.5340115
• 摩尔折射率: 86.5111 cm^3
• 极化性: 32.089287 Å^3
• 极化表面积: 84.59 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: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.4
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 4