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

• ChemBase编号: 584813
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(c2CN(C(=O)CC3CCN(CC3)C(C)C)CCc2on1)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)C(=O)N(C)C)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H30N4O3/c1-13(2)22-8-5-14(6-9-22)11-17(24)23-10-7-16-15(12-23)18(20-26-16)19(25)21(3)4/h13-14H,5-12H2,1-4H3
• InChIKey: WKKBMZWMRZUFNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{2-[1-(propan-2-yl)piperidin-4-yl]acetyl}-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(1-isopropylpiperidin-4-yl)acetyl]-N,N-dimethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-[(1-isopropyl-4-piperidinyl)acetyl]-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): -2.9649746
• LogD (pH = 7.4): -1.5548536
• Log P: 0.36972353
• 摩尔折射率: 101.58 cm^3
• 极化性: 38.0845 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.56
• LOG S: -2.67
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 4