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

• ChemBase编号: 482772
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c12c(noc2CCN(C(=O)c2cc(no2)CC(C)C)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc2c1CN(CC2)C(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C16H20N4O4/c1-9(2)6-10-7-13(24-18-10)16(22)20-5-4-12-11(8-20)14(19-23-12)15(21)17-3/h7,9H,4-6,8H2,1-3H3,(H,17,21)
• InChIKey: RCVRLBVQSZCPLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-[(3-isobutyl-5-isoxazolyl)carbonyl]-N-methyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.071681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39965108
• LogD (pH = 7.4): 0.39964372
• Log P: 0.3996519
• 摩尔折射率: 87.5725 cm^3
• 极化性: 31.651802 Å^3
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.64
• LOG S: -1.53
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 4