N-[2-methyl-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]thiophene-2-carboxamide

• ChemBase编号: 745802
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: C(=O)(C(NC(=O)c1sccc1)(C)C)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C14H19N3O3S/c1-14(2,16-12(19)10-4-3-9-21-10)13(20)17-7-5-11(18)15-6-8-17/h3-4,9H,5-8H2,1-2H3,(H,15,18)(H,16,19)
• InChIKey: JQHOGEXYQTUMBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[2-methyl-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]thiophene-2-carboxamide
• 别名: N-[1,1-dimethyl-2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.76402
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.040571038
• LogD (pH = 7.4): 0.04057089
• Log P: 0.040571056
• 摩尔折射率: 79.3643 cm^3
• 极化性: 30.19495 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.84
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3