3,6,7-trimethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 822441
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1oc2c(c1C)ccc(c2C)C
• InChI: InChI=1S/C17H20N2O4/c1-10-4-5-13-12(3)15(23-14(13)11(10)2)16(20)18-6-7-19-8-9-22-17(19)21/h4-5H,6-9H2,1-3H3,(H,18,20)
• InChIKey: MQKPERGUOAZAMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6,7-trimethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,6,7-trimethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 3,6,7-trimethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.268157
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.360256
• LogD (pH = 7.4): 2.360256
• Log P: 2.360256
• 摩尔折射率: 85.8202 cm^3
• 极化性: 33.231297 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.4
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4