N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]cyclohexanecarboxamide

• ChemBase编号: 458249
• 分子式: C27H33N3O2
• 平均质量: 431.56982
• 单一同位素质量: 431.25727731
• SMILES: c1(c2ncccc2ccc1)CN(Cc1cc(OCCNC(=O)C2CCCCC2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCNC(=O)C1CCCCC1
• InChI: InChI=1S/C27H33N3O2/c1-30(20-24-12-6-11-22-13-7-15-28-26(22)24)19-21-8-5-14-25(18-21)32-17-16-29-27(31)23-9-3-2-4-10-23/h5-8,11-15,18,23H,2-4,9-10,16-17,19-20H2,1H3,(H,29,31)
• InChIKey: NWJVSADQELSUGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]cyclohexanecarboxamide
• IUPAC传统名: N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]cyclohexanecarboxamide
• 别名: N-[2-(3-{[methyl(8-quinolinylmethyl)amino]methyl}phenoxy)ethyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.694803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7835332
• LogD (pH = 7.4): 3.5029476
• Log P: 4.774464
• 摩尔折射率: 128.1936 cm^3
• 极化性: 51.36773 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -4.87
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9