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

• ChemBase编号: 317488
• 分子式: C29H31FN4O4
• 平均质量: 518.5792432
• 单一同位素质量: 518.23293371
• SMILES: c1(c(CN(C(=O)c2cocc2)CCOC)cc2c(n1)cc(cc2)F)N1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COCCN(C(=O)c1ccoc1)Cc1cc2ccc(cc2nc1N1CCN(CC1)c1cccc(c1)OC)F
• InChI: InChI=1S/C29H31FN4O4/c1-36-15-13-34(29(35)22-8-14-38-20-22)19-23-16-21-6-7-24(30)17-27(21)31-28(23)33-11-9-32(10-12-33)25-4-3-5-26(18-25)37-2/h3-8,14,16-18,20H,9-13,15,19H2,1-2H3
• InChIKey: PDMLJXFCQIYJHE-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)furan-3-carboxamide
• IUPAC传统名: N-({7-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)furan-3-carboxamide
• 别名: N-({7-fluoro-2-[4-(3-methoxyphenyl)-1-piperazinyl]-3-quinolinyl}methyl)-N-(2-methoxyethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.572443
• LogD (pH = 7.4): 4.6709905
• Log P: 4.672408
• 摩尔折射率: 144.9909 cm^3
• 极化性: 54.974617 Å^3
• 极化表面积: 71.28 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: 4.69
• LOG S: -5.8
• 极化表面积: 71.28 Å^2
• 可自由旋转的化学键: 7