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

• ChemBase编号: 322409
• 分子式: C25H25N3O2S
• 平均质量: 431.5499
• 单一同位素质量: 431.16674806
• SMILES: c1(c2ncccc2ccc1)CN(Cc1cc(OCCNC(=O)c2sccc2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCNC(=O)c1cccs1
• InChI: InChI=1S/C25H25N3O2S/c1-28(18-21-8-3-7-20-9-4-12-26-24(20)21)17-19-6-2-10-22(16-19)30-14-13-27-25(29)23-11-5-15-31-23/h2-12,15-16H,13-14,17-18H2,1H3,(H,27,29)
• InChIKey: AQVCKVOPZRLAIU-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]thiophene-2-carboxamide
• IUPAC传统名: N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]thiophene-2-carboxamide
• 别名: N-[2-(3-{[methyl(8-quinolinylmethyl)amino]methyl}phenoxy)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.128192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.437087
• LogD (pH = 7.4): 3.1565013
• Log P: 4.4280176
• 摩尔折射率: 124.5518 cm^3
• 极化性: 49.051025 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: 3.79
• LOG S: -5.3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9