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

• ChemBase编号: 597044
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: c12nc(c(c(c3oc(cc3)CO)c1CCCC2c1ccccc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)CO)CCCC2c1ccccc1
• InChI: InChI=1S/C21H19N3O2/c22-11-17-19(18-10-9-14(12-25)26-18)16-8-4-7-15(20(16)24-21(17)23)13-5-2-1-3-6-13/h1-3,5-6,9-10,15,25H,4,7-8,12H2,(H2,23,24)
• InChIKey: IMGDZIQSFKPADO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.746321
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.240049
• LogD (pH = 7.4): 3.2402818
• Log P: 3.240285
• 摩尔折射率: 100.585 cm^3
• 极化性: 38.762672 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: 3.88
• LOG S: -5.3
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 3