3-(3-hydroxy-3-methylbutyl)-N-[2-(quinolin-8-yloxy)ethyl]benzamide

• ChemBase编号: 634307
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)NCCOc1c2ncccc2ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C23H26N2O3/c1-23(2,27)12-11-17-6-3-8-19(16-17)22(26)25-14-15-28-20-10-4-7-18-9-5-13-24-21(18)20/h3-10,13,16,27H,11-12,14-15H2,1-2H3,(H,25,26)
• InChIKey: RCTPKECHWPSCDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(quinolin-8-yloxy)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(quinolin-8-yloxy)ethyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(8-quinolinyloxy)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.867042
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.511337
• LogD (pH = 7.4): 3.5122862
• Log P: 3.5122983
• 摩尔折射率: 109.7355 cm^3
• 极化性: 43.496525 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.38
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 8