3-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 378106
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: c1(cc(no1)C(Cc1cc2c(OCO2)cc1)C)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1onc(c1)C(Cc1ccc2c(c1)OCO2)C)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C23H26N4O4/c1-14(9-15-7-8-20-21(10-15)30-13-29-20)18-11-22(31-26-18)23(28)27(2)12-19-16-5-3-4-6-17(16)24-25-19/h7-8,10-11,14H,3-6,9,12-13H2,1-2H3,(H,24,25)
• InChIKey: ATOJBAULHUNTCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide
• 别名: 3-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4586475
• LogD (pH = 7.4): 3.4587586
• Log P: 3.45876
• 摩尔折射率: 115.7966 cm^3
• 极化性: 43.191914 Å^3
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.14
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 6