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

• ChemBase编号: 597530
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(c2c(on1)CCN(C2)CC1(CCNC1)O)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1noc2c1CN(CC2)CC1(O)CNCC1)C
• InChI: InChI=1S/C14H22N4O3/c1-17(2)13(19)12-10-7-18(6-3-11(10)21-16-12)9-14(20)4-5-15-8-14/h15,20H,3-9H2,1-2H3
• InChIKey: GIDFHVJRHQEVJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.015545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.2456245
• LogD (pH = 7.4): -4.439468
• Log P: -1.4883159
• 摩尔折射率: 79.3129 cm^3
• 极化性: 29.766905 Å^3
• 极化表面积: 81.84 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: 6
• 质子供体: 2
• Log P: -2.68
• LOG S: -0.37
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 3