1-methyl-3-{4-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)ethyl]piperazine-1-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 583724
• 分子式: C29H33N5O3S
• 平均质量: 531.66902
• 单一同位素质量: 531.23041094
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N1CCN(CC1)CCOc1cc(CN(Cc2ncsc2)C)ccc1
• Canonical SMILES: CN(Cc1cscn1)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C29H33N5O3S/c1-31(18-23-20-38-21-30-23)17-22-6-5-7-24(16-22)37-15-14-33-10-12-34(13-11-33)29(36)26-19-32(2)27-9-4-3-8-25(27)28(26)35/h3-9,16,19-21H,10-15,17-18H2,1-2H3
• InChIKey: ASVAUBSIGDUTCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{4-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)ethyl]piperazine-1-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-methyl-3-{4-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)ethyl]piperazine-1-carbonyl}quinolin-4-one
• 别名: 1-methyl-3-({4-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)ethyl]-1-piperazinyl}carbonyl)-4(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.2537756
• LogD (pH = 7.4): 2.8407178
• Log P: 2.9108188
• 摩尔折射率: 151.3872 cm^3
• 极化性: 57.49446 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.27
• LOG S: -3.0
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 9