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

• ChemBase编号: 417575
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C1(C(=O)NC(CO)CC)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CCC(NC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C)CO
• InChI: InChI=1S/C23H30N2O2/c1-3-21(17-26)24-22(27)23(15-19-11-7-8-12-20(19)16-23)25(2)14-13-18-9-5-4-6-10-18/h4-12,21,26H,3,13-17H2,1-2H3,(H,24,27)
• InChIKey: NZWUEEZVTGYYSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.329644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8926952
• LogD (pH = 7.4): 2.6572492
• Log P: 3.687953
• 摩尔折射率: 109.7815 cm^3
• 极化性: 42.74377 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.46
• LOG S: -4.83
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8