3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 357365
• 分子式: C22H24N4O4S
• 平均质量: 440.51536
• 单一同位素质量: 440.15182627
• SMILES: c1(nnc(o1)CCC(=O)N(Cc1ccncc1)CC1OCCC1)c1sc(cc1)C(=O)C
• Canonical SMILES: O=C(N(Cc1ccncc1)CC1CCCO1)CCc1nnc(o1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C22H24N4O4S/c1-15(27)18-4-5-19(31-18)22-25-24-20(30-22)6-7-21(28)26(14-17-3-2-12-29-17)13-16-8-10-23-11-9-16/h4-5,8-11,17H,2-3,6-7,12-14H2,1H3
• InChIKey: GCDFZNWMGJCDMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: 3-[5-(5-acetyl-2-thienyl)-1,3,4-oxadiazol-2-yl]-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.581344
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.850814
• LogD (pH = 7.4): 0.9587979
• Log P: 0.9604175
• 摩尔折射率: 126.822 cm^3
• 极化性: 44.64457 Å^3
• 极化表面积: 98.42 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: 7
• 质子供体: 0
• Log P: 0.36
• LOG S: -3.45
• 极化表面积: 98.42 Å^2
• 可自由旋转的化学键: 9