N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 821479
• 分子式: C27H27FN4O3S
• 平均质量: 506.5916832
• 单一同位素质量: 506.17878996
• SMILES: c1(c(CN(C(=O)c2scnc2)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cncs1)CCc1ccc(cc1)F)N1CCOCC1
• InChI: InChI=1S/C27H27FN4O3S/c1-34-23-7-4-20-14-21(26(30-24(20)15-23)31-10-12-35-13-11-31)17-32(27(33)25-16-29-18-36-25)9-8-19-2-5-22(28)6-3-19/h2-7,14-16,18H,8-13,17H2,1H3
• InChIKey: ZPSYDCLRZYWWEQ-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}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9476926
• LogD (pH = 7.4): 4.4155755
• Log P: 4.426764
• 摩尔折射率: 138.32 cm^3
• 极化性: 52.921688 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: 4.7
• LOG S: -5.42
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7