N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 864681
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1(C(=O)N[C@H]2[C@H](NC(=O)C)Cc3c2cccc3)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CC(=O)N[C@@H]1Cc2c([C@H]1NC(=O)c1cc(=O)[nH]c3c1cccc3)cccc2
• InChI: InChI=1S/C21H19N3O3/c1-12(25)22-18-10-13-6-2-3-7-14(13)20(18)24-21(27)16-11-19(26)23-17-9-5-4-8-15(16)17/h2-9,11,18,20H,10H2,1H3,(H,22,25)(H,23,26)(H,24,27)/t18-,20-/m1/s1
• InChIKey: SEQCHIKKTIUNPA-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[(1R,2R)-2-(acetylamino)-2,3-dihydro-1H-inden-1-yl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.225462
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4107212
• LogD (pH = 7.4): 1.410721
• Log P: 1.4107215
• 摩尔折射率: 102.6535 cm^3
• 极化性: 38.473034 Å^3
• 极化表面积: 87.3 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: 3
• 质子供体: 3
• Log P: 1.72
• LOG S: -3.3
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 3