2-methyl-N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 465027
• 分子式: C25H26N4O2S
• 平均质量: 446.56454
• 单一同位素质量: 446.17764709
• SMILES: c1(nc(sc1)C)C(=O)NCCOc1cc(CN(Cc2c3ncccc3ccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCNC(=O)c1csc(n1)C
• InChI: InChI=1S/C25H26N4O2S/c1-18-28-23(17-32-18)25(30)27-12-13-31-22-10-3-6-19(14-22)15-29(2)16-21-8-4-7-20-9-5-11-26-24(20)21/h3-11,14,17H,12-13,15-16H2,1-2H3,(H,27,30)
• InChIKey: NCCYUSBAMSXSMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-[2-(3-{[methyl(8-quinolinylmethyl)amino]methyl}phenoxy)ethyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.616216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6919105
• LogD (pH = 7.4): 2.4113278
• Log P: 3.6828442
• 摩尔折射率: 126.939 cm^3
• 极化性: 49.918964 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.27
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 9