4-(2,4-dioxoimidazolidin-1-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}benzamide

• ChemBase编号: 539902
• 分子式: C14H15N7O3S
• 平均质量: 361.379
• 单一同位素质量: 361.09570838
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCSc2n(nnn2)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C14H15N7O3S/c1-20-14(17-18-19-20)25-7-6-15-12(23)9-2-4-10(5-3-9)21-8-11(22)16-13(21)24/h2-5H,6-8H2,1H3,(H,15,23)(H,16,22,24)
• InChIKey: XLKCZDVSYVSJDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.064496
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.26041836
• LogD (pH = 7.4): -0.269497
• Log P: -0.2603011
• 摩尔折射率: 103.6965 cm^3
• 极化性: 33.716934 Å^3
• 极化表面积: 122.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.79
• 极化表面积: 122.11 Å^2
• 可自由旋转的化学键: 6