2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}acetamide

• ChemBase编号: 691012
• 分子式: C15H17N7O3
• 平均质量: 343.34058
• 单一同位素质量: 343.13928744
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1cc(c2nnn[nH]2)ccc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C15H17N7O3/c1-21-11(14(24)22(2)15(21)25)7-12(23)16-8-9-4-3-5-10(6-9)13-17-19-20-18-13/h3-6,11H,7-8H2,1-2H3,(H,16,23)(H,17,18,19,20)
• InChIKey: WTICAYUCLQZINN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[3-(1H-tetrazol-5-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 4.2918215
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.743891
• LogD (pH = 7.4): -2.252601
• Log P: -0.65414935
• 摩尔折射率: 100.0625 cm^3
• 极化性: 33.390064 Å^3
• 极化表面积: 124.18 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: 6
• 质子供体: 2
• Log P: -1.38
• LOG S: -1.83
• 极化表面积: 124.18 Å^2
• 可自由旋转的化学键: 5