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

• ChemBase编号: 643867
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C(=O)(c1c(c(NC(=O)C2Oc3c(OC2)cccc3)ccc1)C)NC(C)(C)C
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)Nc1cccc(c1C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C21H24N2O4/c1-13-14(19(24)23-21(2,3)4)8-7-9-15(13)22-20(25)18-12-26-16-10-5-6-11-17(16)27-18/h5-11,18H,12H2,1-4H3,(H,22,25)(H,23,24)
• InChIKey: ZEPSFWIHSHRFTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-{3-[(tert-butylamino)carbonyl]-2-methylphenyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.397461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.252262
• LogD (pH = 7.4): 3.247974
• Log P: 3.2523172
• 摩尔折射率: 103.9445 cm^3
• 极化性: 39.23994 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: 2.34
• LOG S: -3.89
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 4