2-[methyl(2-phenylethyl)amino]-N-[(3-methylpyridin-4-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 774279
• 分子式: C26H29N3O
• 平均质量: 399.52796
• 单一同位素质量: 399.23106256
• SMILES: C1(C(=O)NCc2c(cncc2)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: Cc1cnccc1CNC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C26H29N3O/c1-20-18-27-14-12-24(20)19-28-25(30)26(16-22-10-6-7-11-23(22)17-26)29(2)15-13-21-8-4-3-5-9-21/h3-12,14,18H,13,15-17,19H2,1-2H3,(H,28,30)
• InChIKey: FCELOQYCNFKWEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(2-phenylethyl)amino]-N-[(3-methylpyridin-4-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[methyl(2-phenylethyl)amino]-N-[(3-methylpyridin-4-yl)methyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-[methyl(2-phenylethyl)amino]-N-[(3-methyl-4-pyridinyl)methyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.309574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3881732
• LogD (pH = 7.4): 3.4231079
• Log P: 4.45918
• 摩尔折射率: 122.0433 cm^3
• 极化性: 47.08177 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: 4.0
• LOG S: -3.83
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7