N-methyl-2-(2-oxoazepan-1-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 327643
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: n1c(scc1CN(C(=O)CN1C(=O)CCCCC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CN1CCCCCC1=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N3O2S/c1-21(18(24)13-22-11-7-3-6-10-17(22)23)12-16-14-25-19(20-16)15-8-4-2-5-9-15/h2,4-5,8-9,14H,3,6-7,10-13H2,1H3
• InChIKey: QRMRPFQAAMWHIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxoazepan-1-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(2-oxoazepan-1-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: N-methyl-2-(2-oxo-1-azepanyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.449865
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1409972
• LogD (pH = 7.4): 2.1411035
• Log P: 2.141105
• 摩尔折射率: 108.4572 cm^3
• 极化性: 38.481487 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.2
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5