3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 654236
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: n1c(oc(n1)CCC(=O)N(Cc1oc(cc1)C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(Cc1ccc(o1)C)C)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H19N3O5/c1-12-3-5-14(26-12)10-22(2)18(23)8-7-17-20-21-19(27-17)13-4-6-15-16(9-13)25-11-24-15/h3-6,9H,7-8,10-11H2,1-2H3
• InChIKey: GMPFPBGFBKNOJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1753073
• LogD (pH = 7.4): 1.1753074
• Log P: 1.1753074
• 摩尔折射率: 106.9549 cm^3
• 极化性: 36.88092 Å^3
• 极化表面积: 90.83 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: 0.6
• LOG S: -3.25
• 极化表面积: 90.83 Å^2
• 可自由旋转的化学键: 6