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

• ChemBase编号: 546637
• 分子式: C14H22N4O4
• 平均质量: 310.34888
• 单一同位素质量: 310.1641052
• SMILES: c12c(noc1CCN(C2)CC1(O)CNCCOC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc2c1CN(CC2)CC1(O)CNCCOC1
• InChI: InChI=1S/C14H22N4O4/c1-15-13(19)12-10-6-18(4-2-11(10)22-17-12)8-14(20)7-16-3-5-21-9-14/h16,20H,2-9H2,1H3,(H,15,19)
• InChIKey: OJTJBTFTOICXKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-N-methyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-N-methyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-N-methyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.1826315
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.45421
• LogD (pH = 7.4): -3.6311457
• Log P: -1.8189273
• 摩尔折射率: 80.5943 cm^3
• 极化性: 30.504253 Å^3
• 极化表面积: 99.86 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: 7
• 质子供体: 3
• Log P: -2.25
• LOG S: -0.69
• 极化表面积: 99.86 Å^2
• 可自由旋转的化学键: 3