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

• ChemBase编号: 841068
• 分子式: C26H32N4O4S2
• 平均质量: 528.68668
• 单一同位素质量: 528.18649752
• SMILES: N(C(=O)Cc1nc(sc1)C)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN([C@H]1CCCCNC1=O)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C26H32N4O4S2/c1-17-24(36-16-28-17)9-11-34-22-8-7-19(12-23(22)33-3)14-30(21-6-4-5-10-27-26(21)32)25(31)13-20-15-35-18(2)29-20/h7-8,12,15-16,21H,4-6,9-11,13-14H2,1-3H3,(H,27,32)/t21-/m0/s1
• InChIKey: IHILBLJMYAGCRQ-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)-2-(2-methyl-1,3-thiazol-4-yl)-N-[(3S)-2-oxoazepan-3-yl]acetamide
• IUPAC传统名: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-2-(2-methyl-1,3-thiazol-4-yl)-N-[(3S)-2-oxoazepan-3-yl]acetamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-2-(2-methyl-1,3-thiazol-4-yl)-N-[(3S)-2-oxo-3-azepanyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.593203
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7184055
• LogD (pH = 7.4): 2.7209847
• Log P: 2.7210178
• 摩尔折射率: 139.5501 cm^3
• 极化性: 53.712 Å^3
• 极化表面积: 93.65 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: 6
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.41
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 9