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

• ChemBase编号: 685618
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NCCNC)N(CCc1ccccc1)C
• Canonical SMILES: CNCCNC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H29N3O/c1-23-13-14-24-21(26)22(16-19-10-6-7-11-20(19)17-22)25(2)15-12-18-8-4-3-5-9-18/h3-11,23H,12-17H2,1-2H3,(H,24,26)
• InChIKey: KSXSXHYLRGWMSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.7418
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.9039843
• LogD (pH = 7.4): -0.102268174
• Log P: 3.0745542
• 摩尔折射率: 107.2708 cm^3
• 极化性: 41.83013 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 2.96
• LOG S: -4.29
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8