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

• ChemBase编号: 745934
• 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)NC1(C(=O)N)CCCC1
• Canonical SMILES: NC(=O)C1(CCCC1)NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19N3O6/c19-17(23)18(5-1-2-6-18)21-16(22)12-8-25-15(20-12)9-24-11-3-4-13-14(7-11)27-10-26-13/h3-4,7-8H,1-2,5-6,9-10H2,(H2,19,23)(H,21,22)
• InChIKey: HJTLUODZTLDHLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.407841
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8923953
• LogD (pH = 7.4): 0.8923916
• Log P: 0.8923954
• 摩尔折射率: 90.9 cm^3
• 极化性: 35.417988 Å^3
• 极化表面积: 125.91 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: 2
• Log P: -0.42
• LOG S: -2.87
• 极化表面积: 125.91 Å^2
• 可自由旋转的化学键: 6