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

• ChemBase编号: 791703
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: c1(c2c(c(nc3c2CC(CC3)c2ccccc2)N)C#N)oc(cc1)CO
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)CO)CC(CC2)c1ccccc1
• InChI: InChI=1S/C21H19N3O2/c22-11-17-20(19-9-7-15(12-25)26-19)16-10-14(13-4-2-1-3-5-13)6-8-18(16)24-21(17)23/h1-5,7,9,14,25H,6,8,10,12H2,(H2,23,24)
• InChIKey: ZASKYSHGHPKTTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.746272
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9825666
• LogD (pH = 7.4): 2.9842954
• Log P: 2.9843178
• 摩尔折射率: 100.5591 cm^3
• 极化性: 38.687096 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: 4.21
• LOG S: -5.58
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 3