methyl({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})(1,2-oxazol-5-ylmethyl)amine

• ChemBase编号: 704546
• 分子式: C20H19N3OS
• 平均质量: 349.44936
• 单一同位素质量: 349.12488324
• SMILES: n1c(c(cc2c1c(ccc2)C)CN(Cc1oncc1)C)c1sccc1
• Canonical SMILES: CN(Cc1cc2cccc(c2nc1c1cccs1)C)Cc1ccno1
• InChI: InChI=1S/C20H19N3OS/c1-14-5-3-6-15-11-16(12-23(2)13-17-8-9-21-24-17)20(22-19(14)15)18-7-4-10-25-18/h3-11H,12-13H2,1-2H3
• InChIKey: DREYYFZUARSOCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})(1,2-oxazol-5-ylmethyl)amine
• IUPAC传统名: methyl({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})(1,2-oxazol-5-ylmethyl)amine
• 别名: (5-isoxazolylmethyl)methyl{[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1091516
• LogD (pH = 7.4): 3.844282
• Log P: 4.404962
• 摩尔折射率: 101.1494 cm^3
• 极化性: 40.991383 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.68
• LOG S: -3.88
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5