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

• ChemBase编号: 327263
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: c1(CC(=O)N([C@@H]2C(=O)NCCCC2)Cc2ccc(OCc3ncccc3)cc2)c(onc1C)C
• Canonical SMILES: O=C(N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCc1ccccn1)Cc1c(C)noc1C
• InChI: InChI=1S/C26H30N4O4/c1-18-23(19(2)34-29-18)15-25(31)30(24-8-4-6-14-28-26(24)32)16-20-9-11-22(12-10-20)33-17-21-7-3-5-13-27-21/h3,5,7,9-13,24H,4,6,8,14-17H2,1-2H3,(H,28,32)/t24-/m0/s1
• InChIKey: XCSFLEHMFYTOIQ-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-[(3S)-2-oxo-3-azepanyl]-N-[4-(2-pyridinylmethoxy)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.594099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0510721
• LogD (pH = 7.4): 2.0588932
• Log P: 2.058994
• 摩尔折射率: 127.8645 cm^3
• 极化性: 48.91361 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.2
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8