1-methyl-4-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one

• ChemBase编号: 377312
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(C1NC(=O)N(C1)C)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C15H22N4O2S/c1-17-11-13(16-15(17)21)14(20)19-6-3-5-18(7-8-19)10-12-4-2-9-22-12/h2,4,9,13H,3,5-8,10-11H2,1H3,(H,16,21)
• InChIKey: AFODDXSBCDKZON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one
• IUPAC传统名: 1-methyl-4-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one
• 别名: 1-methyl-4-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.403679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3455305
• LogD (pH = 7.4): -0.5980952
• Log P: 0.010452314
• 摩尔折射率: 85.7272 cm^3
• 极化性: 32.90577 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 0.58
• LOG S: -2.05
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3