N-(furan-2-ylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-4-methylbenzamide

• ChemBase编号: 634336
• 分子式: C31H28N2O3S
• 平均质量: 508.63062
• 单一同位素质量: 508.18206377
• SMILES: n1c(c(CN(C(=O)c2ccc(cc2)C)Cc2occc2)cc2c1cc(SC)cc2)c1cc(OC)ccc1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)C)Cc1ccco1)c1cccc(c1)OC
• InChI: InChI=1S/C31H28N2O3S/c1-21-9-11-22(12-10-21)31(34)33(20-27-8-5-15-36-27)19-25-16-23-13-14-28(37-3)18-29(23)32-30(25)24-6-4-7-26(17-24)35-2/h4-18H,19-20H2,1-3H3
• InChIKey: KLYAHYANAIYFCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-4-methylbenzamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-4-methylbenzamide
• 别名: N-(2-furylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}-4-methylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.953541
• LogD (pH = 7.4): 6.9551086
• Log P: 6.9551287
• 摩尔折射率: 149.4947 cm^3
• 极化性: 59.694077 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.88
• LOG S: -7.55
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6