N-(1-methyl-6-oxopiperidin-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase编号: 366973
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: N1(C(=O)CCC(NC(=O)c2cc3c(OCC3)cc2)C1)C
• Canonical SMILES: O=C1CCC(CN1C)NC(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C15H18N2O3/c1-17-9-12(3-5-14(17)18)16-15(19)11-2-4-13-10(8-11)6-7-20-13/h2,4,8,12H,3,5-7,9H2,1H3,(H,16,19)
• InChIKey: JUSCIKIKXSIUNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-6-oxopiperidin-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC传统名: N-(1-methyl-6-oxopiperidin-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
• 别名: N-(1-methyl-6-oxo-3-piperidinyl)-2,3-dihydro-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.178333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.462088
• LogD (pH = 7.4): 0.4620883
• Log P: 0.46208832
• 摩尔折射率: 74.6617 cm^3
• 极化性: 28.268942 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.27
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2