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

• ChemBase编号: 818985
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: n1c(cc(o1)CNC(=O)C1Cc2c(OC1)c(OC)ccc2)c1ncccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H19N3O4/c1-25-18-7-4-5-13-9-14(12-26-19(13)18)20(24)22-11-15-10-17(23-27-15)16-6-2-3-8-21-16/h2-8,10,14H,9,11-12H2,1H3,(H,22,24)
• InChIKey: SFPUJRWZXCQNBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.125766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1480105
• LogD (pH = 7.4): 2.1480184
• Log P: 2.148019
• 摩尔折射率: 97.8672 cm^3
• 极化性: 38.85033 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.43
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5