N-cyclopropyl-6-methyl-2-oxo-N-(thiophen-3-ylmethyl)-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 818943
• 分子式: C19H18N2O2S
• 平均质量: 338.42342
• 单一同位素质量: 338.10889883
• SMILES: c1(C(=O)N(C2CC2)Cc2cscc2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N(C1CC1)Cc1cscc1
• InChI: InChI=1S/C19H18N2O2S/c1-12-2-5-17-15(8-12)16(9-18(22)20-17)19(23)21(14-3-4-14)10-13-6-7-24-11-13/h2,5-9,11,14H,3-4,10H2,1H3,(H,20,22)
• InChIKey: YVIMUJZCYCTXBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-methyl-2-oxo-N-(thiophen-3-ylmethyl)-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-cyclopropyl-6-methyl-2-oxo-N-(thiophen-3-ylmethyl)-1H-quinoline-4-carboxamide
• 别名: N-cyclopropyl-6-methyl-2-oxo-N-(3-thienylmethyl)-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6289835
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2125397
• LogD (pH = 7.4): 3.21254
• Log P: 3.2125401
• 摩尔折射率: 96.8648 cm^3
• 极化性: 35.840603 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.77
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4