N,2,6-trimethyl-N-[3-(3-methylphenoxy)propyl]quinoline-4-carboxamide

• ChemBase编号: 447137
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: c1(C(=O)N(CCCOc2cc(ccc2)C)C)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1cccc(c1)OCCCN(C(=O)c1cc(C)nc2c1cc(C)cc2)C
• InChI: InChI=1S/C23H26N2O2/c1-16-7-5-8-19(13-16)27-12-6-11-25(4)23(26)21-15-18(3)24-22-10-9-17(2)14-20(21)22/h5,7-10,13-15H,6,11-12H2,1-4H3
• InChIKey: NDESNBVJDKJUQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,6-trimethyl-N-[3-(3-methylphenoxy)propyl]quinoline-4-carboxamide
• IUPAC传统名: N,2,6-trimethyl-N-[3-(3-methylphenoxy)propyl]quinoline-4-carboxamide
• 别名: N,2,6-trimethyl-N-[3-(3-methylphenoxy)propyl]-4-quinolinecarboxamide

理论计算性质

JChem

• 极化性: 42.747513 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2858896
• LogD (pH = 7.4): 4.291049
• Log P: 4.2911153
• 摩尔折射率: 108.9426 cm^3

Provided by Chembridge

• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 4.16
• LOG S: -5.39