3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 499847
• 分子式: C21H19N5O4
• 平均质量: 405.40666
• 单一同位素质量: 405.14370411
• SMILES: n1(nc(cn1)CNC(=O)C1ON=C(C1)Cc1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc2c(c1)OCO2)NCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C21H19N5O4/c27-21(22-11-16-12-23-26(24-16)17-4-2-1-3-5-17)20-10-15(25-30-20)8-14-6-7-18-19(9-14)29-13-28-18/h1-7,9,12,20H,8,10-11,13H2,(H,22,27)
• InChIKey: QIOFFGHEGMYFLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(2-phenyl-1,2,3-triazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.394807
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6900322
• LogD (pH = 7.4): 2.6909838
• Log P: 2.691
• 摩尔折射率: 117.3767 cm^3
• 极化性: 41.54335 Å^3
• 极化表面积: 99.86 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: 8
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.88
• 极化表面积: 99.86 Å^2
• 可自由旋转的化学键: 6