2-[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-1,4-diazepan-6-yl]acetic acid

• ChemBase编号: 727388
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CC(CC(=O)O)CNCC1
• Canonical SMILES: OC(=O)CC1CNCCN(C1)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C18H22N4O3/c1-12-16(21-17(20-12)14-5-3-2-4-6-14)18(25)22-8-7-19-10-13(11-22)9-15(23)24/h2-6,13,19H,7-11H2,1H3,(H,20,21)(H,23,24)
• InChIKey: XJZHICJENFMLKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-1,4-diazepan-6-yl]acetic acid
• IUPAC传统名: [1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-1,4-diazepan-6-yl]acetic acid
• 别名: {1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-1,4-diazepan-6-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.1702266
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5964727
• LogD (pH = 7.4): -1.5937452
• Log P: -1.5849491
• 摩尔折射率: 104.0675 cm^3
• 极化性: 36.22294 Å^3
• 极化表面积: 98.32 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: 0.86
• LOG S: -2.43
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 4