1-[4-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 430322
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: n1c(oc(n1)CN(Cc1cc(sc1)C(=O)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnc(o1)c1ccccc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H17N3O2S/c1-12(21)15-8-13(11-23-15)9-20(2)10-16-18-19-17(22-16)14-6-4-3-5-7-14/h3-8,11H,9-10H2,1-2H3
• InChIKey: BZQZFBOXBMWAAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.913758
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8088201
• LogD (pH = 7.4): 2.1814303
• Log P: 2.189021
• 摩尔折射率: 101.8602 cm^3
• 极化性: 34.761402 Å^3
• 极化表面积: 59.23 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: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.01
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6