2-(4-methoxyphenyl)-7-methyl-3-(thiomorpholin-4-ylmethyl)quinoline

• ChemBase编号: 861212
• 分子式: C22H24N2OS
• 平均质量: 364.50376
• 单一同位素质量: 364.1609344
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CCSCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(C)ccc2cc1CN1CCSCC1
• InChI: InChI=1S/C22H24N2OS/c1-16-3-4-18-14-19(15-24-9-11-26-12-10-24)22(23-21(18)13-16)17-5-7-20(25-2)8-6-17/h3-8,13-14H,9-12,15H2,1-2H3
• InChIKey: YQUQAVXPJRJAOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-7-methyl-3-(thiomorpholin-4-ylmethyl)quinoline
• IUPAC传统名: 2-(4-methoxyphenyl)-7-methyl-3-(thiomorpholin-4-ylmethyl)quinoline
• 别名: 2-(4-methoxyphenyl)-7-methyl-3-(4-thiomorpholinylmethyl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9654264
• LogD (pH = 7.4): 3.7208269
• Log P: 4.822282
• 摩尔折射率: 110.1507 cm^3
• 极化性: 45.390522 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.38
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4