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

• ChemBase编号: 579427
• 分子式: C18H21NO4S
• 平均质量: 347.42864
• 单一同位素质量: 347.11912916
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1coc2c1C(=O)CCC2)Cc1cscc1)CO
• InChI: InChI=1S/C18H21NO4S/c1-2-13(9-20)19(8-12-6-7-24-11-12)18(22)14-10-23-16-5-3-4-15(21)17(14)16/h6-7,10-11,13,20H,2-5,8-9H2,1H3
• InChIKey: XJRDFSXSQCOYFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.764019
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2373667
• LogD (pH = 7.4): 2.2373667
• Log P: 2.2373667
• 摩尔折射率: 92.6969 cm^3
• 极化性: 34.85615 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.66
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 6