2-hydroxy-5-({[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amino}methyl)benzoic acid

• ChemBase编号: 388299
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(C(=O)O)c(ccc(c1)CN(Cc1n(ccn1)C)C(C)C)O
• Canonical SMILES: CC(N(Cc1nccn1C)Cc1ccc(c(c1)C(=O)O)O)C
• InChI: InChI=1S/C16H21N3O3/c1-11(2)19(10-15-17-6-7-18(15)3)9-12-4-5-14(20)13(8-12)16(21)22/h4-8,11,20H,9-10H2,1-3H3,(H,21,22)
• InChIKey: DKSAFHYQUVOLCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-({[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amino}methyl)benzoic acid
• IUPAC传统名: 2-hydroxy-5-({isopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)benzoic acid
• 别名: 2-hydroxy-5-({isopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 2.3558056
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.26825324
• LogD (pH = 7.4): -0.052652683
• Log P: 0.26052374
• 摩尔折射率: 84.7963 cm^3
• 极化性: 32.16663 Å^3
• 极化表面积: 78.59 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: 5
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.1
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6