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

• ChemBase编号: 602772
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NC)N(CCc1ccccc1)C
• Canonical SMILES: CNC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C20H24N2O/c1-21-19(23)20(14-17-10-6-7-11-18(17)15-20)22(2)13-12-16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3,(H,21,23)
• InChIKey: XYTPGANMQLFXFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.868607
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6429546
• LogD (pH = 7.4): 2.4074147
• Log P: 3.4389577
• 摩尔折射率: 94.5464 cm^3
• 极化性: 36.61679 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.15
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5