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

• ChemBase编号: 721229
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NCCN(C)C)N(CCc1ccccc1)C
• Canonical SMILES: CN(CCNC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C23H31N3O/c1-25(2)16-14-24-22(27)23(17-20-11-7-8-12-21(20)18-23)26(3)15-13-19-9-5-4-6-10-19/h4-12H,13-18H2,1-3H3,(H,24,27)
• InChIKey: GKDYXSSOINZIBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.766498
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2259889
• LogD (pH = 7.4): 1.2870015
• Log P: 3.457602
• 摩尔折射率: 112.5655 cm^3
• 极化性: 43.676193 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.69
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8