N-cyclopropyl-N-[(4-hydroxyphenyl)methyl]-2,3,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 655171
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)N(C1CC1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN(C(=O)c1c(C)c(C)nc2c1cc(C)cc2)C1CC1
• InChI: InChI=1S/C23H24N2O2/c1-14-4-11-21-20(12-14)22(15(2)16(3)24-21)23(27)25(18-7-8-18)13-17-5-9-19(26)10-6-17/h4-6,9-12,18,26H,7-8,13H2,1-3H3
• InChIKey: FWSIPFDSLQITSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(4-hydroxyphenyl)methyl]-2,3,6-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(4-hydroxyphenyl)methyl]-2,3,6-trimethylquinoline-4-carboxamide
• 别名: N-cyclopropyl-N-(4-hydroxybenzyl)-2,3,6-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.488842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.461892
• LogD (pH = 7.4): 4.469925
• Log P: 4.473578
• 摩尔折射率: 107.3297 cm^3
• 极化性: 41.929928 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.08
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4