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

• ChemBase编号: 776867
• 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)CCC1N(C)CCCC1)C(=O)N(C)C
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCc2c(C1)c(no2)C(=O)N(C)C
• InChI: InChI=1S/C18H28N4O3/c1-20(2)18(24)17-14-12-22(11-9-15(14)25-19-17)16(23)8-7-13-6-4-5-10-21(13)3/h13H,4-12H2,1-3H3
• InChIKey: NZVJLGYQMGNYDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[3-(1-methylpiperidin-2-yl)propanoyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[3-(1-methylpiperidin-2-yl)propanoyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: N,N-dimethyl-5-[3-(1-methyl-2-piperidinyl)propanoyl]-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): -3.1071692
• LogD (pH = 7.4): -1.7426848
• Log P: 0.24841887
• 摩尔折射率: 96.8068 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.95
• LOG S: -2.24
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 4