4-oxo-N-{2-[1-(propan-2-yl)piperidin-3-yl]ethyl}-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 394847
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NCCC1CN(C(C)C)CCC1
• Canonical SMILES: CC(N1CCCC(C1)CCNC(=O)c1coc2c1C(=O)CCC2)C
• InChI: InChI=1S/C19H28N2O3/c1-13(2)21-10-4-5-14(11-21)8-9-20-19(23)15-12-24-17-7-3-6-16(22)18(15)17/h12-14H,3-11H2,1-2H3,(H,20,23)
• InChIKey: CRUSOMACKQCPRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-{2-[1-(propan-2-yl)piperidin-3-yl]ethyl}-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-[2-(1-isopropylpiperidin-3-yl)ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-[2-(1-isopropylpiperidin-3-yl)ethyl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.434975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3499688
• LogD (pH = 7.4): 0.09711415
• Log P: 1.9651387
• 摩尔折射率: 94.8842 cm^3
• 极化性: 35.94429 Å^3
• 极化表面积: 62.55 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.49
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5