ethyl 2-amino-3-cyano-4-[5-(hydroxymethyl)furan-2-yl]-5,6,7,8-tetrahydroquinoline-6-carboxylate

• ChemBase编号: 556260
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(c2c(c(nc3c2CC(C(=O)OCC)CC3)N)C#N)oc(cc1)CO
• Canonical SMILES: CCOC(=O)C1CCc2c(C1)c(c1ccc(o1)CO)c(c(n2)N)C#N
• InChI: InChI=1S/C18H19N3O4/c1-2-24-18(23)10-3-5-14-12(7-10)16(13(8-19)17(20)21-14)15-6-4-11(9-22)25-15/h4,6,10,22H,2-3,5,7,9H2,1H3,(H2,20,21)
• InChIKey: HTYIRPQIIOHAJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.742802
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2888801
• LogD (pH = 7.4): 1.2889402
• Log P: 1.2889413
• 摩尔折射率: 91.6731 cm^3
• 极化性: 35.621933 Å^3
• 极化表面积: 122.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.85
• 极化表面积: 122.37 Å^2
• 可自由旋转的化学键: 5