N-(2-methoxyethyl)-4-oxo-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 519863
• 分子式: C17H19NO4S
• 平均质量: 333.40206
• 单一同位素质量: 333.10347909
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1coc2c1C(=O)CCC2)Cc1cccs1
• InChI: InChI=1S/C17H19NO4S/c1-21-8-7-18(10-12-4-3-9-23-12)17(20)13-11-22-15-6-2-5-14(19)16(13)15/h3-4,9,11H,2,5-8,10H2,1H3
• InChIKey: CYVHMLYRFJGZMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-oxo-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-4-oxo-N-(thiophen-2-ylmethyl)-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-(2-methoxyethyl)-4-oxo-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.37

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.038186
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0738351
• LogD (pH = 7.4): 2.0738351
• Log P: 2.0738354
• 摩尔折射率: 88.2894 cm^3
• 极化性: 33.098175 Å^3
• 极化表面积: 59.75 Å^2