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

• ChemBase编号: 404133
• 分子式: C26H27N3O2S
• 平均质量: 445.57648
• 单一同位素质量: 445.18239812
• SMILES: c1(C(=O)NCCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)c(ccs1)C
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCNC(=O)c1sccc1C
• InChI: InChI=1S/C26H27N3O2S/c1-19-11-15-32-25(19)26(30)28-13-14-31-23-10-3-6-20(16-23)17-29(2)18-22-8-4-7-21-9-5-12-27-24(21)22/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,28,30)
• InChIKey: AHXPOUODBPGBAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.767784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9505085
• LogD (pH = 7.4): 3.6699226
• Log P: 4.941439
• 摩尔折射率: 129.593 cm^3
• 极化性: 50.809956 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: 3.89
• LOG S: -5.7
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9