N-({7-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 557136
• 分子式: C28H30FN5O3S
• 平均质量: 535.6329032
• 单一同位素质量: 535.20533907
• SMILES: c1(c(CN(C(=O)c2scnc2)CCOC)cc2c(n1)cc(cc2)F)N1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COCCN(C(=O)c1scnc1)Cc1cc2ccc(cc2nc1N1CCN(CC1)c1cccc(c1)OC)F
• InChI: InChI=1S/C28H30FN5O3S/c1-36-13-12-34(28(35)26-17-30-19-38-26)18-21-14-20-6-7-22(29)15-25(20)31-27(21)33-10-8-32(9-11-33)23-4-3-5-24(16-23)37-2/h3-7,14-17,19H,8-13,18H2,1-2H3
• InChIKey: UTOWCCKIYGPDMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({7-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide
• 别名: N-({7-fluoro-2-[4-(3-methoxyphenyl)-1-piperazinyl]-3-quinolinyl}methyl)-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.223426
• LogD (pH = 7.4): 4.321977
• Log P: 4.323395
• 摩尔折射率: 147.47 cm^3
• 极化性: 55.912025 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 0
• Log P: 4.24
• LOG S: -5.64
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7