4-(5-ethylfuran-2-yl)-2-oxo-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide

• ChemBase编号: 865619
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c(cc2c(C(c3oc(cc3)CC)CC(=O)N2)c1)N1CCCC1)C(=O)N
• Canonical SMILES: CCc1ccc(o1)C1CC(=O)Nc2c1cc(C(=O)N)c(c2)N1CCCC1
• InChI: InChI=1S/C20H23N3O3/c1-2-12-5-6-18(26-12)14-10-19(24)22-16-11-17(23-7-3-4-8-23)15(20(21)25)9-13(14)16/h5-6,9,11,14H,2-4,7-8,10H2,1H3,(H2,21,25)(H,22,24)
• InChIKey: LEMBJKBEGBMECG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-ethylfuran-2-yl)-2-oxo-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
• IUPAC传统名: 4-(5-ethylfuran-2-yl)-2-oxo-7-(pyrrolidin-1-yl)-3,4-dihydro-1H-quinoline-6-carboxamide
• 别名: 4-(5-ethyl-2-furyl)-2-oxo-7-pyrrolidin-1-yl-1,2,3,4-tetrahydroquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.162642
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0062053
• LogD (pH = 7.4): 2.0062983
• Log P: 2.0063002
• 摩尔折射率: 102.0191 cm^3
• 极化性: 37.009033 Å^3
• 极化表面积: 88.57 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: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.1
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 4