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

• ChemBase编号: 839960
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: C1(C(=O)NCC2CCOCC2)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCC1CCOCC1)CCc1ccccc1
• InChI: InChI=1S/C25H32N2O2/c1-27(14-11-20-7-3-2-4-8-20)25(17-22-9-5-6-10-23(22)18-25)24(28)26-19-21-12-15-29-16-13-21/h2-10,21H,11-19H2,1H3,(H,26,28)
• InChIKey: FSQWIJPIUREHDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.67457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0650946
• LogD (pH = 7.4): 2.8295996
• Log P: 3.8607445
• 摩尔折射率: 117.8399 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: 3.59
• LOG S: -5.13
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7