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

• ChemBase编号: 826442
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: n1oc(cc1CNC(=O)C1Cc2c(OC1)c(OC)ccc2)CC(C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1noc(c1)CC(C)C
• InChI: InChI=1S/C19H24N2O4/c1-12(2)7-16-9-15(21-25-16)10-20-19(22)14-8-13-5-4-6-17(23-3)18(13)24-11-14/h4-6,9,12,14H,7-8,10-11H2,1-3H3,(H,20,22)
• InChIKey: GWZQRDNQVKZOGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.475469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5619068
• LogD (pH = 7.4): 2.5619075
• Log P: 2.5619078
• 摩尔折射率: 94.0555 cm^3
• 极化性: 36.094437 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.66
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6