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

• ChemBase编号: 511503
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c2CN(C(=O)CC3c4c(CC3)cccc4)CCc2on1)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)C(=O)N(C)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C20H23N3O3/c1-22(2)20(25)19-16-12-23(10-9-17(16)26-21-19)18(24)11-14-8-7-13-5-3-4-6-15(13)14/h3-6,14H,7-12H2,1-2H3
• InChIKey: QKKNITKISPPVNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2,3-dihydro-1H-inden-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-(2,3-dihydro-1H-inden-1-yl)acetyl]-N,N-dimethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-(2,3-dihydro-1H-inden-1-ylacetyl)-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): 1.5367361
• LogD (pH = 7.4): 1.5367362
• Log P: 1.5367362
• 摩尔折射率: 99.2217 cm^3
• 极化性: 36.85401 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: 0.39
• LOG S: -2.11
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3