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

• ChemBase编号: 420472
• 分子式: C22H19N3O4S
• 平均质量: 421.46896
• 单一同位素质量: 421.1096271
• SMILES: c1(c(scn1)CNC(=O)C1ON=C(C1)Cc1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc2c(c1)OCO2)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C22H19N3O4S/c26-22(23-11-20-21(24-12-30-20)15-4-2-1-3-5-15)19-10-16(25-29-19)8-14-6-7-17-18(9-14)28-13-27-17/h1-7,9,12,19H,8,10-11,13H2,(H,23,26)
• InChIKey: DMVXTIFFHLCUIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5433714
• LogD (pH = 7.4): 3.5450664
• Log P: 3.5450895
• 摩尔折射率: 110.046 cm^3
• 极化性: 44.06202 Å^3
• 极化表面积: 82.04 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: 3.35
• LOG S: -5.29
• 极化表面积: 82.04 Å^2
• 可自由旋转的化学键: 6