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

• ChemBase编号: 365946
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: n1c(noc1CN(C(=O)c1sc(cc1)C1OCCC1)C)C1CC1
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCO1)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C16H19N3O3S/c1-19(9-14-17-15(18-22-14)10-4-5-10)16(20)13-7-6-12(23-13)11-3-2-8-21-11/h6-7,10-11H,2-5,8-9H2,1H3
• InChIKey: HLTHTHHVISURAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4944322
• LogD (pH = 7.4): 2.4944322
• Log P: 2.4944322
• 摩尔折射率: 86.9614 cm^3
• 极化性: 32.370625 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 0.38
• LOG S: -1.96
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5