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

• ChemBase编号: 644887
• 分子式: C30H33N3O5S2
• 平均质量: 579.73012
• 单一同位素质量: 579.18616317
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC)c1cc2c(cc1)cccc2
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(S(=O)(=O)c1ccc2c(c1)cccc2)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C30H33N3O5S2/c1-21-29(39-20-32-21)14-16-38-27-13-10-22(17-28(27)37-2)19-33(26-9-5-6-15-31-30(26)34)40(35,36)25-12-11-23-7-3-4-8-24(23)18-25/h3-4,7-8,10-13,17-18,20,26H,5-6,9,14-16,19H2,1-2H3,(H,31,34)/t26-/m0/s1
• InChIKey: BCUCQFOURXJQQQ-SANMLTNESA-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]naphthalene-2-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]naphthalene-2-sulfonamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-naphthalenesulfonamide

理论计算性质

JChem

• Acid pKa: 13.578212
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.3167567
• LogD (pH = 7.4): 4.317996
• Log P: 4.3180118
• 摩尔折射率: 155.7513 cm^3
• 极化性: 61.993034 Å^3
• 极化表面积: 97.83 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: 7
• 质子供体: 1
• Log P: 5.07
• LOG S: -6.21
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 8