methyl 3-({4-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}sulfonyl)thiophene-2-carboxylate

• ChemBase编号: 612275
• 分子式: C30H34N4O5S2
• 平均质量: 594.74476
• 单一同位素质量: 594.19706221
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1CCN(CC1)CCOc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCN(CC1)CCOc1ccc(cc1)CN(Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C30H34N4O5S2/c1-32(22-24-7-10-27-25(20-24)4-3-12-31-27)21-23-5-8-26(9-6-23)39-18-17-33-13-15-34(16-14-33)41(36,37)28-11-19-40-29(28)30(35)38-2/h3-12,19-20H,13-18,21-22H2,1-2H3
• InChIKey: UEJOABDCNBCCPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({4-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}sulfonyl)thiophene-2-carboxylate
• IUPAC传统名: methyl 3-{4-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)ethyl]piperazin-1-ylsulfonyl}thiophene-2-carboxylate
• 别名: methyl 3-({4-[2-(4-{[methyl(6-quinolinylmethyl)amino]methyl}phenoxy)ethyl]-1-piperazinyl}sulfonyl)-2-thiophenecarboxylate

理论计算性质

JChem

• Log P: 4.257681
• 摩尔折射率: 160.6034 cm^3
• 极化性: 64.08736 Å^3
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.8253266
• LogD (pH = 7.4): 2.9897404

Provided by Chembridge

• Log P: 4.59
• LOG S: -3.7
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 9
• 质子供体: 0