N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 829442
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: CN(C(=O)c1coc2c1C(=O)CCC2)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H28N2O3/c1-25(24(28)20-15-29-22-10-4-9-21(27)23(20)22)18-8-5-11-26(14-18)19-12-16-6-2-3-7-17(16)13-19/h2-3,6-7,15,18-19H,4-5,8-14H2,1H3
• InChIKey: DVUZGSOWFSPLCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.038276
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8095197
• LogD (pH = 7.4): 2.5388746
• Log P: 3.0804553
• 摩尔折射率: 113.3211 cm^3
• 极化性: 42.80371 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.69
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3