4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]benzamide

• ChemBase编号: 818534
• 分子式: C14H17N7O2
• 平均质量: 315.33048
• 单一同位素质量: 315.14437282
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NC(c2nnn[nH]2)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C14H17N7O2/c1-8-3-4-10(7-11(8)21-6-5-15-14(21)23)13(22)16-9(2)12-17-19-20-18-12/h3-4,7,9H,5-6H2,1-2H3,(H,15,23)(H,16,22)(H,17,18,19,20)
• InChIKey: ICRDFNFZXALDMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]benzamide
• 别名: 4-methyl-3-(2-oxo-1-imidazolidinyl)-N-[1-(1H-tetrazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 4.046057
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.236134
• LogD (pH = 7.4): -1.600584
• Log P: 0.0035592252
• 摩尔折射率: 85.3517 cm^3
• 极化性: 30.500761 Å^3
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.95
• LOG S: -2.0
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 4