4-[4-ethoxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]-3-methyl-4H,5H,6H,7H-[1,2]oxazolo[5,4-b]pyridin-6-one

• ChemBase编号: 334786
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c12c(C(c3cc(c(c(c3)CC=C)OCC)OC)CC(=O)N1)c(no2)C
• Canonical SMILES: C=CCc1cc(cc(c1OCC)OC)C1CC(=O)Nc2c1c(C)no2
• InChI: InChI=1S/C19H22N2O4/c1-5-7-12-8-13(9-15(23-4)18(12)24-6-2)14-10-16(22)20-19-17(14)11(3)21-25-19/h5,8-9,14H,1,6-7,10H2,2-4H3,(H,20,22)
• InChIKey: BYFMPYIRSINRMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethoxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]-3-methyl-4H,5H,6H,7H-[1,2]oxazolo[5,4-b]pyridin-6-one
• IUPAC传统名: 4-[4-ethoxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]-3-methyl-4H,5H,7H-[1,2]oxazolo[5,4-b]pyridin-6-one
• 别名: 4-(3-allyl-4-ethoxy-5-methoxyphenyl)-3-methyl-4,7-dihydroisoxazolo[5,4-b]pyridin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 9.095217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6625755
• LogD (pH = 7.4): 2.6544468
• Log P: 2.6626847
• 摩尔折射率: 96.0786 cm^3
• 极化性: 35.835213 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: 2.77
• LOG S: -4.06
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6