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

• ChemBase编号: 671664
• 分子式: C26H26N2O3S
• 平均质量: 446.56124
• 单一同位素质量: 446.1664137
• SMILES: n1c(c(CN(C(=O)CC)Cc2occc2)cc2c1cc(SC)cc2)c1cc(OC)ccc1
• Canonical SMILES: CCC(=O)N(Cc1cc2ccc(cc2nc1c1cccc(c1)OC)SC)Cc1ccco1
• InChI: InChI=1S/C26H26N2O3S/c1-4-25(29)28(17-22-9-6-12-31-22)16-20-13-18-10-11-23(32-3)15-24(18)27-26(20)19-7-5-8-21(14-19)30-2/h5-15H,4,16-17H2,1-3H3
• InChIKey: WJCJNEOPHPDFDI-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}propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}propanamide
• 别名: N-(2-furylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2864804
• LogD (pH = 7.4): 5.2880487
• Log P: 5.288069
• 摩尔折射率: 128.4099 cm^3
• 极化性: 52.21443 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: 4.5
• LOG S: -4.95
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5