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

• ChemBase编号: 448416
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(c2CN(C(=O)C3CN(C(C)C)CCC3)CCc2on1)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)C(=O)N(C)C)C1CCCN(C1)C(C)C
• InChI: InChI=1S/C18H28N4O3/c1-12(2)21-8-5-6-13(10-21)17(23)22-9-7-15-14(11-22)16(19-25-15)18(24)20(3)4/h12-13H,5-11H2,1-4H3
• InChIKey: DFQVSVOFQDBYCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[1-(propan-2-yl)piperidine-3-carbonyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(1-isopropylpiperidine-3-carbonyl)-N,N-dimethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-[(1-isopropyl-3-piperidinyl)carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0334752
• LogD (pH = 7.4): -1.7065169
• Log P: 0.3370295
• 摩尔折射率: 96.8509 cm^3
• 极化性: 36.2506 Å^3
• 极化表面积: 69.89 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: 0
• Log P: -0.79
• LOG S: -2.38
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 3