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

• ChemBase编号: 479929
• 分子式: C25H28N4O3S
• 平均质量: 464.57982
• 单一同位素质量: 464.18821178
• SMILES: N(C(=O)Cc1nc(sc1)C)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: Cc1scc(n1)CC(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C25H28N4O3S/c1-18-28-21(17-33-18)14-24(30)29(23-7-3-5-13-27-25(23)31)15-19-8-10-22(11-9-19)32-16-20-6-2-4-12-26-20/h2,4,6,8-12,17,23H,3,5,7,13-16H2,1H3,(H,27,31)/t23-/m0/s1
• InChIKey: PAKTYEXUODCQLT-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}acetamide
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[(3S)-2-oxo-3-azepanyl]-N-[4-(2-pyridinylmethoxy)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.688318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5219932
• LogD (pH = 7.4): 2.5311077
• Log P: 2.531225
• 摩尔折射率: 125.9584 cm^3
• 极化性: 48.93908 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.78
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8