2-methyl-3-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)quinoxaline

• ChemBase编号: 466560
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C19H23N5S/c1-14-19(22-18-6-4-3-5-17(18)20-14)12-24-9-7-23(8-10-24)11-16-13-25-15(2)21-16/h3-6,13H,7-12H2,1-2H3
• InChIKey: ADDGJLRPJAVXNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)quinoxaline
• IUPAC传统名: 2-methyl-3-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)quinoxaline
• 别名: 2-methyl-3-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)quinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.64931434
• LogD (pH = 7.4): 1.8067143
• Log P: 1.8882393
• 摩尔折射率: 99.852 cm^3
• 极化性: 40.325737 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -1.51
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4