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

• ChemBase编号: 558954
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(CCN1CCCC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)CCN1CCCC1
• InChI: InChI=1S/C19H23N3O5/c1-21(8-9-22-6-2-3-7-22)19(23)15-11-25-18(20-15)12-24-14-4-5-16-17(10-14)27-13-26-16/h4-5,10-11H,2-3,6-9,12-13H2,1H3
• InChIKey: MPMIUJMVPCLKMH-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-[2-(pyrrolidin-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[2-(pyrrolidin-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(2-pyrrolidin-1-ylethyl)-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): -1.3184254
• LogD (pH = 7.4): 0.45532873
• Log P: 1.2866237
• 摩尔折射率: 96.997 cm^3
• 极化性: 37.482353 Å^3
• 极化表面积: 77.27 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: 7
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.53
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 7