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

• ChemBase编号: 553048
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(=O)(Nc1c2c(ccc1)CCC2)c1cc(CN(CCO)C)ccc1
• Canonical SMILES: OCCN(Cc1cccc(c1)C(=O)Nc1cccc2c1CCC2)C
• InChI: InChI=1S/C20H24N2O2/c1-22(11-12-23)14-15-5-2-8-17(13-15)20(24)21-19-10-4-7-16-6-3-9-18(16)19/h2,4-5,7-8,10,13,23H,3,6,9,11-12,14H2,1H3,(H,21,24)
• InChIKey: QXCBIBLFFHEKIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.315098
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.86270845
• LogD (pH = 7.4): 2.6261895
• Log P: 3.324111
• 摩尔折射率: 99.3077 cm^3
• 极化性: 37.091217 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.11
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6