N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 516372
• 分子式: C28H29FN4O3S
• 平均质量: 520.6182632
• 单一同位素质量: 520.19444003
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)OC)N1CCOCC1)CCc1ccc(F)cc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1csc(n1)C)CCc1ccc(cc1)F)N1CCOCC1
• InChI: InChI=1S/C28H29FN4O3S/c1-19-30-26(18-37-19)28(34)33(10-9-20-3-6-23(29)7-4-20)17-22-15-21-5-8-24(35-2)16-25(21)31-27(22)32-11-13-36-14-12-32/h3-8,15-16,18H,9-14,17H2,1-2H3
• InChIKey: CPKSVBUWPWQHOH-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-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.3241715
• LogD (pH = 7.4): 4.7920513
• Log P: 4.80324
• 摩尔折射率: 142.6046 cm^3
• 极化性: 54.674282 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 5.2
• LOG S: -5.61
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7