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

• ChemBase编号: 567413
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)NCCCC1CCCC1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1ccc2c(c1)OCO2)NCCCC1CCCC1
• InChI: InChI=1S/C21H27N3O4/c25-19(22-11-3-6-15-4-1-2-5-15)9-10-20-23-24-21(28-20)13-16-7-8-17-18(12-16)27-14-26-17/h7-8,12,15H,1-6,9-11,13-14H2,(H,22,25)
• InChIKey: OWFWIKDFMLXGFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.122792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3808827
• LogD (pH = 7.4): 2.3808827
• Log P: 2.3808827
• 摩尔折射率: 104.389 cm^3
• 极化性: 40.025276 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -4.88
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 9