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

• ChemBase编号: 318266
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C1(C(=O)NC(COC)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: COCC(NC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C23H30N2O2/c1-18(17-27-3)24-22(26)23(15-20-11-7-8-12-21(20)16-23)25(2)14-13-19-9-5-4-6-10-19/h4-12,18H,13-17H2,1-3H3,(H,24,26)
• InChIKey: ONSAHSMRMMIODO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.551054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0132936
• LogD (pH = 7.4): 2.777847
• Log P: 3.808557
• 摩尔折射率: 110.0087 cm^3
• 极化性: 42.818142 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.0
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8