N-[6-methoxy-2-oxo-4-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroquinolin-7-yl]furan-2-carboxamide

• ChemBase编号: 340910
• 分子式: C18H15N3O4S
• 平均质量: 369.3944
• 单一同位素质量: 369.07832698
• SMILES: c12c(C(c3nccs3)CC(=O)N1)cc(c(NC(=O)c1occc1)c2)OC
• Canonical SMILES: COc1cc2c(cc1NC(=O)c1ccco1)NC(=O)CC2c1nccs1
• InChI: InChI=1S/C18H15N3O4S/c1-24-15-7-10-11(18-19-4-6-26-18)8-16(22)20-12(10)9-13(15)21-17(23)14-3-2-5-25-14/h2-7,9,11H,8H2,1H3,(H,20,22)(H,21,23)
• InChIKey: VXFQZGWLAYOPPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6-methoxy-2-oxo-4-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroquinolin-7-yl]furan-2-carboxamide
• IUPAC传统名: N-[6-methoxy-2-oxo-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-quinolin-7-yl]furan-2-carboxamide
• 别名: N-[6-methoxy-2-oxo-4-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroquinolin-7-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 10.844915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7119981
• LogD (pH = 7.4): 1.712121
• Log P: 1.7122726
• 摩尔折射率: 97.8768 cm^3
• 极化性: 35.781315 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.25
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 4