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

• ChemBase编号: 448443
• 分子式: C30H30N4O3S
• 平均质量: 526.6492
• 单一同位素质量: 526.20386184
• SMILES: n1c(scc1CC(=O)N([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1)c1ccccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)Cc1csc(n1)c1ccccc1)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C30H30N4O3S/c35-28(18-25-21-38-30(33-25)23-8-2-1-3-9-23)34(27-11-5-7-17-32-29(27)36)19-22-12-14-26(15-13-22)37-20-24-10-4-6-16-31-24/h1-4,6,8-10,12-16,21,27H,5,7,11,17-20H2,(H,32,36)/t27-/m0/s1
• InChIKey: XFZUPVZFVVTETF-MHZLTWQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.735503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4249067
• LogD (pH = 7.4): 4.4328284
• Log P: 4.4329305
• 摩尔折射率: 156.6193 cm^3
• 极化性: 57.437897 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.31
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 9