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

• ChemBase编号: 554342
• 分子式: C29H28F3N3O2
• 平均质量: 507.5467296
• 单一同位素质量: 507.21336181
• SMILES: C(c1ccc(C(=O)NCC(Oc2ccc(CN(Cc3cc4c(nccc4)cc3)C)cc2)C)cc1)(F)(F)F
• Canonical SMILES: CC(Oc1ccc(cc1)CN(Cc1ccc2c(c1)cccn2)C)CNC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C29H28F3N3O2/c1-20(17-34-28(36)23-8-10-25(11-9-23)29(30,31)32)37-26-12-5-21(6-13-26)18-35(2)19-22-7-14-27-24(16-22)4-3-15-33-27/h3-16,20H,17-19H2,1-2H3,(H,34,36)
• InChIKey: AWUMHVHXXLFJGT-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]-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]-4-(trifluoromethyl)benzamide
• 别名: N-[2-(4-{[methyl(6-quinolinylmethyl)amino]methyl}phenoxy)propyl]-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.716568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.818369
• LogD (pH = 7.4): 4.553583
• Log P: 5.80956
• 摩尔折射率: 138.0544 cm^3
• 极化性: 53.102543 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.5
• LOG S: -7.04
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9