N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide

• ChemBase编号: 436163
• 分子式: C29H30FN3O3S
• 平均质量: 519.6302032
• 单一同位素质量: 519.19919106
• SMILES: c1(c(CN(C(=O)Cc2cscc2)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)Cc1ccsc1)CCc1ccc(cc1)F)N1CCOCC1
• InChI: InChI=1S/C29H30FN3O3S/c1-35-26-7-4-23-17-24(29(31-27(23)18-26)32-11-13-36-14-12-32)19-33(28(34)16-22-9-15-37-20-22)10-8-21-2-5-25(30)6-3-21/h2-7,9,15,17-18,20H,8,10-14,16,19H2,1H3
• InChIKey: JQZQKKXVNCZPNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.9170203
• LogD (pH = 7.4): 5.3849487
• Log P: 5.396139
• 摩尔折射率: 144.4847 cm^3
• 极化性: 55.81843 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.36
• LOG S: -6.02
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8