N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

• ChemBase编号: 5559
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: c1(cc(cc(c1)C)C(=O)N(NC(=O)c1ccc2c(c1C)OCCO2)C(C)(C)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)OCCO2
• InChI: InChI=1S/C23H28N2O4/c1-14-11-15(2)13-17(12-14)22(27)25(23(4,5)6)24-21(26)18-7-8-19-20(16(18)3)29-10-9-28-19/h7-8,11-13H,9-10H2,1-6H3,(H,24,26)
• InChIKey: JGJACZABNQGPMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
• IUPAC传统名: N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
• 别名: N-(TERT-BUTYL)-3,5-DIMETHYL-N'-[(5-METHYL-2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)CARBONYL]BENZOHYDRAZIDE

登记号

• PubChem SID: 160968987; 99444400
• PubChem CID: 448258

理论计算性质

JChem

• Acid pKa: 14.002634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4196434
• LogD (pH = 7.4): 4.4196434
• Log P: 4.4196434
• 摩尔折射率: 113.4561 cm^3
• 极化性: 42.559807 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.53
• LOG S: -4.59
• 溶解度: 1.02e-02 g/l

详细说明

DrugBank - DB07929

Drug information: experimental