[1-(2-methyl-1,3-thiazol-4-yl)ethyl]({[6-methyl-2-(prop-2-en-1-yloxy)quinolin-3-yl]methyl})amine

• ChemBase编号: 675961
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: n1c(csc1C)C(NCc1c(nc2c(c1)cc(cc2)C)OCC=C)C
• Canonical SMILES: C=CCOc1nc2ccc(cc2cc1CNC(c1csc(n1)C)C)C
• InChI: InChI=1S/C20H23N3OS/c1-5-8-24-20-17(10-16-9-13(2)6-7-18(16)23-20)11-21-14(3)19-12-25-15(4)22-19/h5-7,9-10,12,14,21H,1,8,11H2,2-4H3
• InChIKey: TXNWYICNQVIOTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-methyl-1,3-thiazol-4-yl)ethyl]({[6-methyl-2-(prop-2-en-1-yloxy)quinolin-3-yl]methyl})amine
• IUPAC传统名: [1-(2-methyl-1,3-thiazol-4-yl)ethyl]({[6-methyl-2-(prop-2-en-1-yloxy)quinolin-3-yl]methyl})amine
• 别名: N-{[2-(allyloxy)-6-methyl-3-quinolinyl]methyl}-1-(2-methyl-1,3-thiazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0510902
• LogD (pH = 7.4): 4.390443
• Log P: 4.5272737
• 摩尔折射率: 102.4413 cm^3
• 极化性: 40.860443 Å^3
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.19
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 7