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

• ChemBase编号: 484392
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c2CN(C(=O)CC34CC5CC(C4)CC(C3)C5)CCc2on1)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)C(=O)N(C)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H29N3O3/c1-23(2)20(26)19-16-12-24(4-3-17(16)27-22-19)18(25)11-21-8-13-5-14(9-21)7-15(6-13)10-21/h13-15H,3-12H2,1-2H3
• InChIKey: ZOOATGVSVUTNSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(adamantan-1-yl)acetyl]-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(adamantan-1-yl)acetyl]-N,N-dimethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-(1-adamantylacetyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4568686
• LogD (pH = 7.4): 1.4568695
• Log P: 1.4568695
• 摩尔折射率: 102.405 cm^3
• 极化性: 38.78664 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.86
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3