2-[methyl(2-phenylethyl)amino]-N-[(6-methylpyridin-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 462447
• 分子式: C26H29N3O
• 平均质量: 399.52796
• 单一同位素质量: 399.23106256
• SMILES: C1(C(=O)NCc2nc(ccc2)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: Cc1cccc(n1)CNC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C26H29N3O/c1-20-9-8-14-24(28-20)19-27-25(30)26(17-22-12-6-7-13-23(22)18-26)29(2)16-15-21-10-4-3-5-11-21/h3-14H,15-19H2,1-2H3,(H,27,30)
• InChIKey: VMDAYUGNSSLNDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(2-phenylethyl)amino]-N-[(6-methylpyridin-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[methyl(2-phenylethyl)amino]-N-[(6-methylpyridin-2-yl)methyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-[methyl(2-phenylethyl)amino]-N-[(6-methyl-2-pyridinyl)methyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.776284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.27699
• LogD (pH = 7.4): 3.1267185
• Log P: 4.1586003
• 摩尔折射率: 121.0714 cm^3
• 极化性: 47.082935 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.97
• LOG S: -4.2
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7