N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 836185
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CNC(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C16H17N3O4/c1-9-4-5-11-10(2)15(22-12(11)6-9)16(20)17-7-14-18-13(8-21-3)19-23-14/h4-6H,7-8H2,1-3H3,(H,17,20)
• InChIKey: OTHMNUYWVMPXMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.602823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1320603
• LogD (pH = 7.4): 2.1320603
• Log P: 2.1320603
• 摩尔折射率: 84.4676 cm^3
• 极化性: 32.024124 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.35
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5