3,5-dimethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 604271
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C16H18N2O4/c1-10-3-4-13-12(9-10)11(2)14(22-13)15(19)17-5-6-18-7-8-21-16(18)20/h3-4,9H,5-8H2,1-2H3,(H,17,19)
• InChIKey: QXVFJLOIVHQJKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 3,5-dimethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.071849
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8468345
• LogD (pH = 7.4): 1.8468345
• Log P: 1.8468345
• 摩尔折射率: 80.779 cm^3
• 极化性: 31.470594 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: 2.2
• LOG S: -3.94
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4