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

• ChemBase编号: 571629
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c12c(noc2CCN(C(=O)c2oc3c(c2C)ccc(c3)C)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc2c1CN(CC2)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C19H19N3O4/c1-10-4-5-12-11(2)17(25-15(12)8-10)19(24)22-7-6-14-13(9-22)16(21-26-14)18(23)20-3/h4-5,8H,6-7,9H2,1-3H3,(H,20,23)
• InChIKey: LEMCWGNPIXOECY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,6-dimethyl-1-benzofuran-2-carbonyl)-N-methyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(3,6-dimethyl-1-benzofuran-2-carbonyl)-N-methyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-[(3,6-dimethyl-1-benzofuran-2-yl)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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6575788
• LogD (pH = 7.4): 1.6575707
• Log P: 1.657579
• 摩尔折射率: 96.686 cm^3
• 极化性: 36.156548 Å^3
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.94
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 2