N-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]cyclohexanecarboxamide

• ChemBase编号: 400914
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: C(=O)(NCC(Oc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)C)C1CCCCC1
• Canonical SMILES: CC(Oc1ccc(cc1)CN(Cc1ccc2c(c1)cccn2)C)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C28H35N3O2/c1-21(18-30-28(32)24-7-4-3-5-8-24)33-26-13-10-22(11-14-26)19-31(2)20-23-12-15-27-25(17-23)9-6-16-29-27/h6,9-17,21,24H,3-5,7-8,18-20H2,1-2H3,(H,30,32)
• InChIKey: XAWDTTLOAVKUHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]cyclohexanecarboxamide
• IUPAC传统名: N-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]cyclohexanecarboxamide
• 别名: N-[2-(4-{[methyl(6-quinolinylmethyl)amino]methyl}phenoxy)propyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.558736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.199848
• LogD (pH = 7.4): 3.9350622
• Log P: 5.191039
• 摩尔折射率: 132.6124 cm^3
• 极化性: 53.21272 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.59
• LOG S: -5.48
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9