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

• ChemBase编号: 545997
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c12c(noc2CCN(C1)C(=O)CC12CC3CC(C1)CC(C2)C3)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc2c1CN(CC2)C(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H27N3O3/c1-21-19(25)18-15-11-23(3-2-16(15)26-22-18)17(24)10-20-7-12-4-13(8-20)6-14(5-12)9-20/h12-14H,2-11H2,1H3,(H,21,25)
• InChIKey: MWDMKKAXGBEPPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(adamantan-1-yl)acetyl]-N-methyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(adamantan-1-yl)acetyl]-N-methyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-(1-adamantylacetyl)-N-methyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.071759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2331924
• LogD (pH = 7.4): 1.2331853
• Log P: 1.2331935
• 摩尔折射率: 97.5083 cm^3
• 极化性: 36.95306 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 1.53
• LOG S: -3.11
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3