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

• ChemBase编号: 686304
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(c2c(on1)CCN(C2)C(=O)CCCN1CCCCC1)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)C(=O)N(C)C)CCCN1CCCCC1
• InChI: InChI=1S/C18H28N4O3/c1-20(2)18(24)17-14-13-22(12-8-15(14)25-19-17)16(23)7-6-11-21-9-4-3-5-10-21/h3-13H2,1-2H3
• InChIKey: NAUBXAJUAWUMBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[4-(piperidin-1-yl)butanoyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[4-(piperidin-1-yl)butanoyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: N,N-dimethyl-5-[4-(1-piperidinyl)butanoyl]-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): -3.164297
• LogD (pH = 7.4): -1.7936366
• Log P: 0.1886518
• 摩尔折射率: 97.1366 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.67
• LOG S: -2.48
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5