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

• ChemBase编号: 851696
• 分子式: C30H34N4O3S
• 平均质量: 530.68096
• 单一同位素质量: 530.23516197
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N1CCN(CC1)CCOc1cc(CN(Cc2sccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C30H34N4O3S/c1-31(21-25-9-6-18-38-25)20-23-7-5-8-24(19-23)37-17-16-33-12-14-34(15-13-33)30(36)27-22-32(2)28-11-4-3-10-26(28)29(27)35/h3-11,18-19,22H,12-17,20-21H2,1-2H3
• InChIKey: YLNADOOAWVBFEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.68139666
• LogD (pH = 7.4): 3.0679417
• Log P: 4.0834355
• 摩尔折射率: 153.5909 cm^3
• 极化性: 58.369637 Å^3
• 极化表面积: 56.33 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: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.8
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 9