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

• ChemBase编号: 615037
• 分子式: C26H27N3O2S
• 平均质量: 445.57648
• 单一同位素质量: 445.18239812
• SMILES: C(=O)(c1sccc1)NCC(Oc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OC(CNC(=O)c1cccs1)C
• InChI: InChI=1S/C26H27N3O2S/c1-19(16-28-26(30)25-6-4-14-32-25)31-23-10-7-20(8-11-23)17-29(2)18-21-9-12-24-22(15-21)5-3-13-27-24/h3-15,19H,16-18H2,1-2H3,(H,28,30)
• InChIKey: UDGYDILTLPOXTJ-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]thiophene-2-carboxamide
• IUPAC传统名: N-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]thiophene-2-carboxamide
• 别名: N-[2-(4-{[methyl(6-quinolinylmethyl)amino]methyl}phenoxy)propyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.124288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8534019
• LogD (pH = 7.4): 3.588616
• Log P: 4.8445926
• 摩尔折射率: 128.9706 cm^3
• 极化性: 50.89465 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: 4.1
• LOG S: -5.39
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9