3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methylpropanamide

• ChemBase编号: 491172
• 分子式: C20H19N5O3S
• 平均质量: 409.46156
• 单一同位素质量: 409.12086049
• SMILES: c1(nnc(o1)CCC(=O)N(Cc1nc2c([nH]1)cccc2)C)c1sc(cc1)C(=O)C
• Canonical SMILES: O=C(N(Cc1nc2c([nH]1)cccc2)C)CCc1nnc(o1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C20H19N5O3S/c1-12(26)15-7-8-16(29-15)20-24-23-18(28-20)9-10-19(27)25(2)11-17-21-13-5-3-4-6-14(13)22-17/h3-8H,9-11H2,1-2H3,(H,21,22)
• InChIKey: JBQBROSQCFRGHF-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-(1H-1,3-benzodiazol-2-ylmethyl)-N-methylpropanamide
• IUPAC传统名: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methylpropanamide
• 别名: 3-[5-(5-acetyl-2-thienyl)-1,3,4-oxadiazol-2-yl]-N-(1H-benzimidazol-2-ylmethyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.469056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99442893
• LogD (pH = 7.4): 1.1170586
• Log P: 1.1189256
• 摩尔折射率: 118.9617 cm^3
• 极化性: 42.488266 Å^3
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.37
• LOG S: -4.73
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 7