N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]quinoline-8-sulfonamide

• ChemBase编号: 522663
• 分子式: C29H32N4O5S2
• 平均质量: 580.71818
• 单一同位素质量: 580.18141214
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC)c1c2ncccc2ccc1
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(S(=O)(=O)c1cccc2c1nccc2)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C29H32N4O5S2/c1-20-26(39-19-32-20)13-16-38-24-12-11-21(17-25(24)37-2)18-33(23-9-3-4-14-31-29(23)34)40(35,36)27-10-5-7-22-8-6-15-30-28(22)27/h5-8,10-12,15,17,19,23H,3-4,9,13-14,16,18H2,1-2H3,(H,31,34)/t23-/m0/s1
• InChIKey: QQOWQRMXPWHYEU-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]quinoline-8-sulfonamide
• IUPAC传统名: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]quinoline-8-sulfonamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-8-quinolinesulfonamide

理论计算性质

Provided by Chembridge

• 极化表面积: 110.72 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 8
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.54

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 13.487722
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.4849308
• LogD (pH = 7.4): 3.4861736
• Log P: 3.4861898
• 摩尔折射率: 153.2224 cm^3
• 极化性: 61.12286 Å^3
• 极化表面积: 110.72 Å^2