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

• ChemBase编号: 642842
• 分子式: C25H27N3O
• 平均质量: 385.50138
• 单一同位素质量: 385.2154125
• SMILES: C1(C(=O)NCc2c(cncc2)C)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: Cc1cnccc1CNC(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C25H27N3O/c1-19-16-26-13-12-23(19)17-27-24(29)25(14-21-10-6-7-11-22(21)15-25)28(2)18-20-8-4-3-5-9-20/h3-13,16H,14-15,17-18H2,1-2H3,(H,27,29)
• InChIKey: GONYJNVEOFNDGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.237654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2863164
• LogD (pH = 7.4): 3.3305259
• Log P: 4.1705184
• 摩尔折射率: 117.2883 cm^3
• 极化性: 45.312496 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -3.4
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6