5-(oxolan-2-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 682442
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: n1c(oc(n1)CNC(=O)c1sc(cc1)C1OCCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C18H17N3O3S/c22-17(15-9-8-14(25-15)13-7-4-10-23-13)19-11-16-20-21-18(24-16)12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2,(H,19,22)
• InChIKey: VDBXFMAFAXUJMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]thiophene-2-carboxamide
• 别名: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.486207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2380738
• LogD (pH = 7.4): 2.2380736
• Log P: 2.2380738
• 摩尔折射率: 105.4522 cm^3
• 极化性: 36.01616 Å^3
• 极化表面积: 77.25 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: 1.15
• LOG S: -2.77
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5