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

• ChemBase编号: 480661
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: C1(C(=O)NCC2COCCC2)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCC1CCCOC1)CCc1ccccc1
• InChI: InChI=1S/C25H32N2O2/c1-27(14-13-20-8-3-2-4-9-20)25(16-22-11-5-6-12-23(22)17-25)24(28)26-18-21-10-7-15-29-19-21/h2-6,8-9,11-12,21H,7,10,13-19H2,1H3,(H,26,28)
• InChIKey: MEYPRXKLUICPNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.671366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1066517
• LogD (pH = 7.4): 2.8711567
• Log P: 3.902301
• 摩尔折射率: 117.7411 cm^3
• 极化性: 45.772778 Å^3
• 极化表面积: 41.57 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: 3.55
• LOG S: -5.09
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7