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

• ChemBase编号: 578536
• 分子式: C26H31N3O4S2
• 平均质量: 513.67204
• 单一同位素质量: 513.17559849
• SMILES: N(C(=O)Cc1cscc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN([C@H]1CCCCNC1=O)C(=O)Cc1cscc1
• InChI: InChI=1S/C26H31N3O4S2/c1-18-24(35-17-28-18)8-11-33-22-7-6-19(13-23(22)32-2)15-29(21-5-3-4-10-27-26(21)31)25(30)14-20-9-12-34-16-20/h6-7,9,12-13,16-17,21H,3-5,8,10-11,14-15H2,1-2H3,(H,27,31)/t21-/m0/s1
• InChIKey: XAOVMNUDOZGODN-NRFANRHFSA-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]-2-(thiophen-3-yl)acetamide
• 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]-2-(thiophen-3-yl)acetamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.791958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.332497
• LogD (pH = 7.4): 3.333736
• Log P: 3.333752
• 摩尔折射率: 137.3788 cm^3
• 极化性: 52.80352 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.33
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9