4-{[methyl(oxan-4-yl)amino]methyl}-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)benzamide

• ChemBase编号: 315210
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C(=O)(Nc1cc2c(C(=O)CC2)cc1)c1ccc(CN(C2CCOCC2)C)cc1
• Canonical SMILES: CN(C1CCOCC1)Cc1ccc(cc1)C(=O)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C23H26N2O3/c1-25(20-10-12-28-13-11-20)15-16-2-4-17(5-3-16)23(27)24-19-7-8-21-18(14-19)6-9-22(21)26/h2-5,7-8,14,20H,6,9-13,15H2,1H3,(H,24,27)
• InChIKey: RYJWLTQMMULJAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[methyl(oxan-4-yl)amino]methyl}-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)benzamide
• IUPAC传统名: 4-{[methyl(oxan-4-yl)amino]methyl}-N-(1-oxo-2,3-dihydroinden-5-yl)benzamide
• 别名: 4-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.56556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47748572
• LogD (pH = 7.4): 0.98098516
• Log P: 2.8310237
• 摩尔折射率: 112.2774 cm^3
• 极化性: 42.15641 Å^3
• 极化表面积: 58.64 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: 2.16
• LOG S: -3.8
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5