N-(1-hydroxypropan-2-yl)-2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 459347
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C1(C(=O)NC(CO)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: OCC(NC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C22H28N2O2/c1-17(16-25)23-21(26)22(14-19-10-6-7-11-20(19)15-22)24(2)13-12-18-8-4-3-5-9-18/h3-11,17,25H,12-16H2,1-2H3,(H,23,26)
• InChIKey: CDPVAEXBJLXFPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxypropan-2-yl)-2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-(1-hydroxypropan-2-yl)-2-[methyl(2-phenylethyl)amino]-1,3-dihydroindene-2-carboxamide
• 别名: N-(2-hydroxy-1-methylethyl)-2-[methyl(2-phenylethyl)amino]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.434928
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3701671
• LogD (pH = 7.4): 2.1347203
• Log P: 3.1654305
• 摩尔折射率: 105.2575 cm^3
• 极化性: 40.89883 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.27
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7