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

• ChemBase编号: 612402
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: C1(C(=O)N(CCN(C)C)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(CCN(C(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C)C)C
• InChI: InChI=1S/C24H33N3O/c1-25(2)16-17-26(3)23(28)24(18-21-12-8-9-13-22(21)19-24)27(4)15-14-20-10-6-5-7-11-20/h5-13H,14-19H2,1-4H3
• InChIKey: AFGDUAIBGMBQJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0088625
• LogD (pH = 7.4): 1.5050879
• Log P: 3.6812782
• 摩尔折射率: 117.4622 cm^3
• 极化性: 45.522335 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 3.62
• LOG S: -5.06
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8