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

• ChemBase编号: 418471
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(c2CN(C(=O)C3Cc4c(OC3)cccc4)CCc2on1)C(=O)N(C)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCc2c(C1)c(no2)C(=O)N(C)C
• InChI: InChI=1S/C19H21N3O4/c1-21(2)19(24)17-14-10-22(8-7-16(14)26-20-17)18(23)13-9-12-5-3-4-6-15(12)25-11-13/h3-6,13H,7-11H2,1-2H3
• InChIKey: HWPIUFDWRGSIFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-N,N-dimethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-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): 0.82314265
• LogD (pH = 7.4): 0.82314265
• Log P: 0.82314265
• 摩尔折射率: 95.9852 cm^3
• 极化性: 35.802372 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.32
• LOG S: -2.83
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 2