N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 336464
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: n1c(cc(o1)CNC(=O)C1Cc2c(OC1)cccc2)c1ncccc1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C19H17N3O3/c23-19(14-9-13-5-1-2-7-18(13)24-12-14)21-11-15-10-17(22-25-15)16-6-3-4-8-20-16/h1-8,10,14H,9,11-12H2,(H,21,23)
• InChIKey: FFBPBGNEHTYFNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 91.404 cm^3
• 极化性: 36.326927 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.222234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3056817
• LogD (pH = 7.4): 2.3056896
• Log P: 2.3056903

Provided by Chembridge

• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.36