N-[3-(cyclopentyloxy)propyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 514798
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c12C(C(=O)NCCCOC3CCCC3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCCOC1CCCC1
• InChI: InChI=1S/C19H26N2O4/c1-24-14-7-8-17-15(11-14)16(12-18(22)21-17)19(23)20-9-4-10-25-13-5-2-3-6-13/h7-8,11,13,16H,2-6,9-10,12H2,1H3,(H,20,23)(H,21,22)
• InChIKey: NQQLQKRLFSEOAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclopentyloxy)propyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[3-(cyclopentyloxy)propyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[3-(cyclopentyloxy)propyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.195205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3661116
• LogD (pH = 7.4): 1.3661116
• Log P: 1.3661116
• 摩尔折射率: 95.93 cm^3
• 极化性: 36.60075 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.01
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7