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

• ChemBase编号: 428217
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: C1(C(=O)NCC2OCCCC2)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCC1CCCCO1)CCc1ccccc1
• InChI: InChI=1S/C25H32N2O2/c1-27(15-14-20-9-3-2-4-10-20)25(17-21-11-5-6-12-22(21)18-25)24(28)26-19-23-13-7-8-16-29-23/h2-6,9-12,23H,7-8,13-19H2,1H3,(H,26,28)
• InChIKey: WTQLZDUXTRLQFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5065134
• LogD (pH = 7.4): 3.271024
• Log P: 4.3021154
• 摩尔折射率: 117.4021 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: 3.73
• LOG S: -5.25
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7