N-(1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 642591
• 分子式: C18H19N3O6
• 平均质量: 373.35996
• 单一同位素质量: 373.12738534
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19N3O6/c1-11(22)19-12-4-5-21(7-12)18(23)14-8-25-17(20-14)9-24-13-2-3-15-16(6-13)27-10-26-15/h2-3,6,8,12H,4-5,7,9-10H2,1H3,(H,19,22)
• InChIKey: YMWQWISDTONZCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}pyrrolidin-3-yl)acetamide
• 别名: N-[1-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.442114
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.16775368
• LogD (pH = 7.4): -0.16775365
• Log P: -0.16775362
• 摩尔折射率: 91.3971 cm^3
• 极化性: 35.417923 Å^3
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.67
• LOG S: -1.81
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 5