N-[4-methoxy-2-(2-methylpropanamido)phenyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 610333
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(Nc1c(NC(=O)C(C)C)cc(cc1)OC)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1ccc(c(c1)NC(=O)C(C)C)NC(=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H24N2O3/c1-13(2)20(24)23-19-12-17(26-3)8-9-18(19)22-21(25)16-10-14-6-4-5-7-15(14)11-16/h4-9,12-13,16H,10-11H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: ROVQMBRUGNMKBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methoxy-2-(2-methylpropanamido)phenyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-[4-methoxy-2-(2-methylpropanamido)phenyl]-2,3-dihydro-1H-indene-2-carboxamide
• 别名: N-[2-(isobutyrylamino)-4-methoxyphenyl]indane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.4695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.961539
• LogD (pH = 7.4): 3.9615355
• Log P: 3.961539
• 摩尔折射率: 103.984 cm^3
• 极化性: 38.831837 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.26
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5