4-(3-methyl-1,2-oxazol-5-yl)-7-phenoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 731475
• 分子式: C19H16N2O3
• 平均质量: 320.34194
• 单一同位素质量: 320.11609238
• SMILES: c1(C2c3c(NC(=O)C2)cc(Oc2ccccc2)cc3)onc(c1)C
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1onc(c1)C)Oc1ccccc1
• InChI: InChI=1S/C19H16N2O3/c1-12-9-18(24-21-12)16-11-19(22)20-17-10-14(7-8-15(16)17)23-13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H,20,22)
• InChIKey: GEPXDNIDEUSIEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1,2-oxazol-5-yl)-7-phenoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(3-methyl-1,2-oxazol-5-yl)-7-phenoxy-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(3-methylisoxazol-5-yl)-7-phenoxy-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.36207
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7756872
• LogD (pH = 7.4): 2.7756915
• Log P: 2.775692
• 摩尔折射率: 91.0583 cm^3
• 极化性: 33.98182 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.07
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 3