N-methyl-5-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 682273
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: c12c(noc2CCN(C(=O)c2sc(cc2)C2OCCC2)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc2c1CN(CC2)C(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C17H19N3O4S/c1-18-16(21)15-10-9-20(7-6-11(10)24-19-15)17(22)14-5-4-13(25-14)12-3-2-8-23-12/h4-5,12H,2-3,6-9H2,1H3,(H,18,21)
• InChIKey: XQUAOILGNOGGRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-5-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: N-methyl-5-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.071686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93827355
• LogD (pH = 7.4): 0.9382655
• Log P: 0.93827367
• 摩尔折射率: 93.3373 cm^3
• 极化性: 34.368507 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.38
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 3