2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 717238
• 分子式: C18H17N3O5S
• 平均质量: 387.40968
• 单一同位素质量: 387.08889166
• SMILES: c1(C(=O)N(C(c2scnc2)C)C)nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C(c1cncs1)C
• InChI: InChI=1S/C18H17N3O5S/c1-11(16-6-19-9-27-16)21(2)18(22)13-7-24-17(20-13)8-23-12-3-4-14-15(5-12)26-10-25-14/h3-7,9,11H,8,10H2,1-2H3
• InChIKey: RKRILGYDMVSIMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7943957
• LogD (pH = 7.4): 1.7944613
• Log P: 1.7944621
• 摩尔折射率: 95.4608 cm^3
• 极化性: 36.76745 Å^3
• 极化表面积: 86.92 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: 7
• 质子供体: 0
• Log P: -0.16
• LOG S: -3.2
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 6