2-amino-6-tert-butyl-4-[5-(hydroxymethyl)furan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 642629
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c2c(c(nc3c2CC(C(C)(C)C)CC3)N)C#N)oc(cc1)CO
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)CO)CC(CC2)C(C)(C)C
• InChI: InChI=1S/C19H23N3O2/c1-19(2,3)11-4-6-15-13(8-11)17(14(9-20)18(21)22-15)16-7-5-12(10-23)24-16/h5,7,11,23H,4,6,8,10H2,1-3H3,(H2,21,22)
• InChIKey: DAFMERSUQISHSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-tert-butyl-4-[5-(hydroxymethyl)furan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-amino-6-tert-butyl-4-[5-(hydroxymethyl)furan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-amino-6-tert-butyl-4-[5-(hydroxymethyl)-2-furyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.746422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.880344
• LogD (pH = 7.4): 2.8821256
• Log P: 2.8821487
• 摩尔折射率: 94.0888 cm^3
• 极化性: 36.530865 Å^3
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.36
• LOG S: -5.56
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 3