N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 357474
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: s1c(C(=O)NCc2noc(c2)CC(C)C)ccc1C1OCCC1
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)c1ccc(s1)C1CCCO1)C
• InChI: InChI=1S/C17H22N2O3S/c1-11(2)8-13-9-12(19-22-13)10-18-17(20)16-6-5-15(23-16)14-4-3-7-21-14/h5-6,9,11,14H,3-4,7-8,10H2,1-2H3,(H,18,20)
• InChIKey: NJTPLIDPVMMFSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[(5-isobutyl-3-isoxazolyl)methyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.621905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0583851
• LogD (pH = 7.4): 3.0583858
• Log P: 3.058386
• 摩尔折射率: 89.8411 cm^3
• 极化性: 33.91559 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.76
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6