N-{[5-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)furan-2-yl]methyl}-N-methylmethanesulfonamide

• ChemBase编号: 683014
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S(=O)(=O)(N(Cc1oc(c2c(c(nc3c2CCCC3)N)C#N)cc1)C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)CN(S(=O)(=O)C)C)CCCC2
• InChI: InChI=1S/C17H20N4O3S/c1-21(25(2,22)23)10-11-7-8-15(24-11)16-12-5-3-4-6-14(12)20-17(19)13(16)9-18/h7-8H,3-6,10H2,1-2H3,(H2,19,20)
• InChIKey: FQAVDZJPYNIBNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{[5-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• 别名: N-{[5-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)-2-furyl]methyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99229896
• LogD (pH = 7.4): 0.9941507
• Log P: 0.99417436
• 摩尔折射率: 95.5145 cm^3
• 极化性: 37.555523 Å^3
• 极化表面积: 113.22 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: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.83
• 极化表面积: 113.22 Å^2
• 可自由旋转的化学键: 3