{7-[4-methyl-6-(methylsulfanyl)quinolin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 572909
• 分子式: C20H20N2OS
• 平均质量: 336.4506
• 单一同位素质量: 336.12963427
• SMILES: c12c(c3nc4c(c(c3)C)cc(SC)cc4)cccc2CC(O1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1cc(C)c2c(n1)ccc(c2)SC
• InChI: InChI=1S/C20H20N2OS/c1-12-8-19(22-18-7-6-15(24-2)10-17(12)18)16-5-3-4-13-9-14(11-21)23-20(13)16/h3-8,10,14H,9,11,21H2,1-2H3
• InChIKey: FZMOLQPWONAOSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {7-[4-methyl-6-(methylsulfanyl)quinolin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {7-[4-methyl-6-(methylsulfanyl)quinolin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({7-[4-methyl-6-(methylthio)quinolin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4766994
• LogD (pH = 7.4): 2.5703473
• Log P: 4.4506154
• 摩尔折射率: 99.9364 cm^3
• 极化性: 41.60111 Å^3
• 极化表面积: 48.14 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: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.6
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 3