2-[(quinoxalin-2-ylmethyl)(thiophen-3-ylmethyl)amino]butan-1-ol

• ChemBase编号: 398860
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: n1c(CN(Cc2cscc2)C(CO)CC)cnc2c1cccc2
• Canonical SMILES: CCC(N(Cc1cnc2c(n1)cccc2)Cc1cscc1)CO
• InChI: InChI=1S/C18H21N3OS/c1-2-16(12-22)21(10-14-7-8-23-13-14)11-15-9-19-17-5-3-4-6-18(17)20-15/h3-9,13,16,22H,2,10-12H2,1H3
• InChIKey: VKACGHIKDZDPBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(quinoxalin-2-ylmethyl)(thiophen-3-ylmethyl)amino]butan-1-ol
• IUPAC传统名: 2-[(quinoxalin-2-ylmethyl)(thiophen-3-ylmethyl)amino]butan-1-ol
• 别名: 2-[(quinoxalin-2-ylmethyl)(3-thienylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.301974
• LogD (pH = 7.4): 2.8330674
• Log P: 3.0758574
• 摩尔折射率: 92.4244 cm^3
• 极化性: 37.50156 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -2.97
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 7