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

• ChemBase编号: 442532
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: C1(C(=O)N(Cc2cc(no2)c2cnccc2)C)Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C21H21N3O4/c1-24(12-18-10-19(23-28-18)14-4-3-7-22-11-14)21(25)16-8-15-9-17(26-2)5-6-20(15)27-13-16/h3-7,9-11,16H,8,12-13H2,1-2H3
• InChIKey: NFKUSBMBYLIPIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 6-methoxy-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 6-methoxy-N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-3-chromanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9698303
• LogD (pH = 7.4): 1.9856386
• Log P: 1.9858449
• 摩尔折射率: 103.1359 cm^3
• 极化性: 40.68147 Å^3
• 极化表面积: 77.69 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: 0
• Log P: 1.15
• LOG S: -2.95
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5