N-(2-{1-[(2S)-oxolan-2-ylmethyl]-1H-imidazol-2-yl}quinolin-6-yl)acetamide

• ChemBase编号: 383147
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(n(ccn1)C[C@H]1OCCC1)c1nc2c(cc(NC(=O)C)cc2)cc1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)c1nccn1C[C@@H]1CCCO1
• InChI: InChI=1S/C19H20N4O2/c1-13(24)21-15-5-7-17-14(11-15)4-6-18(22-17)19-20-8-9-23(19)12-16-3-2-10-25-16/h4-9,11,16H,2-3,10,12H2,1H3,(H,21,24)/t16-/m0/s1
• InChIKey: LHOIKFYUAMQMOV-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(2S)-oxolan-2-ylmethyl]-1H-imidazol-2-yl}quinolin-6-yl)acetamide
• IUPAC传统名: N-(2-{1-[(2S)-oxolan-2-ylmethyl]imidazol-2-yl}quinolin-6-yl)acetamide
• 别名: N-(2-{1-[(2S)-tetrahydrofuran-2-ylmethyl]-1H-imidazol-2-yl}quinolin-6-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.273811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.301018
• LogD (pH = 7.4): 2.3030012
• Log P: 2.3030264
• 摩尔折射率: 105.6781 cm^3
• 极化性: 38.006004 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.62
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4