N-[(4-methoxyphenyl)methyl]-3-(3-methyl-1H-pyrazol-1-yl)-N-{[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}propanamide

• ChemBase编号: 630506
• 分子式: C30H30N4O2S2
• 平均质量: 542.7148
• 单一同位素质量: 542.18101822
• SMILES: n1c(c(CN(C(=O)CCn2nc(cc2)C)Cc2ccc(cc2)OC)cc2c1cc(SC)cc2)c1sccc1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CCn1ccc(n1)C)Cc1cc2ccc(cc2nc1c1cccs1)SC
• InChI: InChI=1S/C30H30N4O2S2/c1-21-12-14-34(32-21)15-13-29(35)33(19-22-6-9-25(36-2)10-7-22)20-24-17-23-8-11-26(37-3)18-27(23)31-30(24)28-5-4-16-38-28/h4-12,14,16-18H,13,15,19-20H2,1-3H3
• InChIKey: NKUOQXCFRCTGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-3-(3-methyl-1H-pyrazol-1-yl)-N-{[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}propanamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-3-(3-methylpyrazol-1-yl)-N-{[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}propanamide
• 别名: N-(4-methoxybenzyl)-3-(3-methyl-1H-pyrazol-1-yl)-N-{[7-(methylthio)-2-(2-thienyl)-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.7740135
• LogD (pH = 7.4): 5.7752366
• Log P: 5.775252
• 摩尔折射率: 165.9752 cm^3
• 极化性: 62.16045 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.68
• LOG S: -7.8
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8