1-methyl-N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 641788
• 分子式: C26H28N4O3S
• 平均质量: 476.59052
• 单一同位素质量: 476.18821178
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NCC(Oc1cc(CN(Cc2ncsc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cscn1)Cc1cccc(c1)OC(CNC(=O)c1cn(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C26H28N4O3S/c1-18(12-27-26(32)23-15-30(3)24-10-5-4-9-22(24)25(23)31)33-21-8-6-7-19(11-21)13-29(2)14-20-16-34-17-28-20/h4-11,15-18H,12-14H2,1-3H3,(H,27,32)
• InChIKey: HTSFLQAZDFWNCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]-4-oxoquinoline-3-carboxamide
• 别名: 1-methyl-N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]-4-oxo-1,4-dihydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.994951
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2120473
• LogD (pH = 7.4): 3.2045515
• Log P: 3.256598
• 摩尔折射率: 134.8592 cm^3
• 极化性: 51.172142 Å^3
• 极化表面积: 74.77 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: 1.89
• LOG S: -4.77
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9