N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 739885
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)Nc1cc(c(NC(=O)C(C)(C)C)cc1)C
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)Nc1ccc(c(c1)C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C21H24N2O4/c1-13-11-14(9-10-15(13)23-20(25)21(2,3)4)22-19(24)18-12-26-16-7-5-6-8-17(16)27-18/h5-11,18H,12H2,1-4H3,(H,22,24)(H,23,25)
• InChIKey: PCOJJXZQQSPIRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-{4-[(2,2-dimethylpropanoyl)amino]-3-methylphenyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.401515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1612334
• LogD (pH = 7.4): 4.156985
• Log P: 4.161288
• 摩尔折射率: 104.7292 cm^3
• 极化性: 39.442337 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.18
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 4