(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl](quinolin-3-ylmethyl)amine

• ChemBase编号: 619402
• 分子式: C19H22N2OS
• 平均质量: 326.45578
• 单一同位素质量: 326.14528433
• SMILES: c1(c(ccs1)C)CN(Cc1cc2c(nc1)cccc2)CCOC
• Canonical SMILES: COCCN(Cc1sccc1C)Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C19H22N2OS/c1-15-7-10-23-19(15)14-21(8-9-22-2)13-16-11-17-5-3-4-6-18(17)20-12-16/h3-7,10-12H,8-9,13-14H2,1-2H3
• InChIKey: MFWZABCIHJAFAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(3-methylthiophen-2-yl)methyl](quinolin-3-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)[(3-methylthiophen-2-yl)methyl](quinolin-3-ylmethyl)amine
• 别名: (2-methoxyethyl)[(3-methyl-2-thienyl)methyl](quinolin-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4525015
• LogD (pH = 7.4): 3.2241902
• Log P: 4.1760974
• 摩尔折射率: 96.1092 cm^3
• 极化性: 38.4021 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.8
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7