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

• ChemBase编号: 612099
• 分子式: C23H21N3O4S
• 平均质量: 435.49554
• 单一同位素质量: 435.12527717
• SMILES: n1c(csc1CCNC(=O)C1ON=C(C1)Cc1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc2c(c1)OCO2)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C23H21N3O4S/c27-23(24-9-8-22-25-18(13-31-22)16-4-2-1-3-5-16)21-12-17(26-30-21)10-15-6-7-19-20(11-15)29-14-28-19/h1-7,11,13,21H,8-10,12,14H2,(H,24,27)
• InChIKey: BJAOWRMNYDDATB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.480334
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7209895
• LogD (pH = 7.4): 3.722806
• Log P: 3.722829
• 摩尔折射率: 114.2883 cm^3
• 极化性: 45.90093 Å^3
• 极化表面积: 82.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.97
• LOG S: -5.0
• 极化表面积: 82.04 Å^2
• 可自由旋转的化学键: 7