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

• ChemBase编号: 494626
• 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)c1cnccc1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C19H17N3O3/c23-19(15-8-13-4-1-2-6-18(13)24-12-15)21-11-16-9-17(22-25-16)14-5-3-7-20-10-14/h1-7,9-10,15H,8,11-12H2,(H,21,23)
• InChIKey: WITAIQFFAZWFDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.177507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9038253
• LogD (pH = 7.4): 1.9196332
• Log P: 1.9198401
• 摩尔折射率: 91.776 cm^3
• 极化性: 36.320663 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.41
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4