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

• ChemBase编号: 768944
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(C(=O)N(Cc2nc(on2)C)C(C)C)sc(cc1)C1OCCC1
• Canonical SMILES: CC(N(C(=O)c1ccc(s1)C1CCCO1)Cc1noc(n1)C)C
• InChI: InChI=1S/C16H21N3O3S/c1-10(2)19(9-15-17-11(3)22-18-15)16(20)14-7-6-13(23-14)12-5-4-8-21-12/h6-7,10,12H,4-5,8-9H2,1-3H3
• InChIKey: XUANFLKRIGDYHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(oxolan-2-yl)-N-(propan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-isopropyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-isopropyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5395136
• LogD (pH = 7.4): 2.5395138
• Log P: 2.5395138
• 摩尔折射率: 88.7296 cm^3
• 极化性: 33.081886 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: 1.29
• LOG S: -2.75
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5