3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

• ChemBase编号: 336721
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c2nnc(o2)CCC(=O)NC2c3c(CCC2)cccc3)c(oc(c1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cccc2)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C21H23N3O3/c1-13-12-17(14(2)26-13)21-24-23-20(27-21)11-10-19(25)22-18-9-5-7-15-6-3-4-8-16(15)18/h3-4,6,8,12,18H,5,7,9-11H2,1-2H3,(H,22,25)
• InChIKey: FHDHVRUKHPOJNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• IUPAC传统名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• 别名: 3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]-N-(1,2,3,4-tetrahydro-1-naphthalenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.8892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.596751
• LogD (pH = 7.4): 2.596751
• Log P: 2.596751
• 摩尔折射率: 113.7453 cm^3
• 极化性: 39.01163 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -5.63
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5