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

• ChemBase编号: 574973
• 分子式: C23H20N4O4
• 平均质量: 416.4293
• 单一同位素质量: 416.14845514
• SMILES: n1c(oc(n1)CCC(=O)N(Cc1c2c(ncc1)cccc2)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(C(=O)CCc1nnc(o1)c1ccc2c(c1)OCO2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C23H20N4O4/c1-27(13-16-10-11-24-18-5-3-2-4-17(16)18)22(28)9-8-21-25-26-23(31-21)15-6-7-19-20(12-15)30-14-29-19/h2-7,10-12H,8-9,13-14H2,1H3
• InChIKey: HTGITMOQGUNMAV-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-(quinolin-4-ylmethyl)propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(quinolin-4-ylmethyl)propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(4-quinolinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.041551
• LogD (pH = 7.4): 2.07274
• Log P: 2.073154
• 摩尔折射率: 123.3356 cm^3
• 极化性: 44.796867 Å^3
• 极化表面积: 90.58 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: 0.81
• LOG S: -3.62
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 6