2-{4-[(5-acetylthiophen-3-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide

• ChemBase编号: 667033
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: c1(scc(c1)CN1CCN(CC(=O)N(C)C)CCC1)C(=O)C
• Canonical SMILES: CN(C(=O)CN1CCCN(CC1)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C16H25N3O2S/c1-13(20)15-9-14(12-22-15)10-18-5-4-6-19(8-7-18)11-16(21)17(2)3/h9,12H,4-8,10-11H2,1-3H3
• InChIKey: AIURSPONMPRAEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-acetylthiophen-3-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{4-[(5-acetylthiophen-3-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide
• 别名: 2-{4-[(5-acetyl-3-thienyl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3496761
• LogD (pH = 7.4): 0.1748665
• Log P: 0.4106436
• 摩尔折射率: 90.5091 cm^3
• 极化性: 34.685516 Å^3
• 极化表面积: 43.86 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: 4
• 质子供体: 0
• Log P: 0.05
• LOG S: -2.91
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5