N-({7-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)-2-(thiophen-3-yl)acetamide

• ChemBase编号: 479977
• 分子式: C30H33FN4O3S
• 平均质量: 548.6714232
• 单一同位素质量: 548.22574016
• SMILES: c1(c(CN(C(=O)Cc2cscc2)CCOC)cc2c(n1)cc(cc2)F)N1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COCCN(C(=O)Cc1cscc1)Cc1cc2ccc(cc2nc1N1CCN(CC1)c1cccc(c1)OC)F
• InChI: InChI=1S/C30H33FN4O3S/c1-37-14-13-35(29(36)16-22-8-15-39-21-22)20-24-17-23-6-7-25(31)18-28(23)32-30(24)34-11-9-33(10-12-34)26-4-3-5-27(19-26)38-2/h3-8,15,17-19,21H,9-14,16,20H2,1-2H3
• InChIKey: QZYAPTKHBFGHNG-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)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-({7-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)-2-(thiophen-3-yl)acetamide
• 别名: N-({7-fluoro-2-[4-(3-methoxyphenyl)-1-piperazinyl]-3-quinolinyl}methyl)-N-(2-methoxyethyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• 极化性: 58.806168 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.192789
• LogD (pH = 7.4): 5.291352
• Log P: 5.29277
• 摩尔折射率: 153.6347 cm^3

Provided by Chembridge

• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 5.11
• LOG S: -6.92