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

• ChemBase编号: 379710
• 分子式: C20H17N3O4S2
• 平均质量: 427.49668
• 单一同位素质量: 427.06604804
• SMILES: c1(nc(cs1)CNC(=O)C1ON=C(C1)Cc1cc2c(OCO2)cc1)c1sccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc2c(c1)OCO2)NCc1csc(n1)c1cccs1
• InChI: InChI=1S/C20H17N3O4S2/c24-19(21-9-14-10-29-20(22-14)18-2-1-5-28-18)17-8-13(23-27-17)6-12-3-4-15-16(7-12)26-11-25-15/h1-5,7,10,17H,6,8-9,11H2,(H,21,24)
• InChIKey: OIZBKHCJMDNDHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.414571
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2616048
• LogD (pH = 7.4): 3.2629435
• Log P: 3.2629645
• 摩尔折射率: 116.967 cm^3
• 极化性: 42.132843 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: 3.54
• LOG S: -4.28
• 极化表面积: 82.04 Å^2
• 可自由旋转的化学键: 6