2-[(dimethylamino)methyl]-4-[1-(2-methyl-1H-1,3-benzodiazol-6-yl)-1H-imidazol-2-yl]phenol

• ChemBase编号: 750825
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1(c(ncc1)c1cc(c(cc1)O)CN(C)C)c1cc2[nH]c(nc2cc1)C
• Canonical SMILES: CN(Cc1cc(ccc1O)c1nccn1c1ccc2c(c1)[nH]c(n2)C)C
• InChI: InChI=1S/C20H21N5O/c1-13-22-17-6-5-16(11-18(17)23-13)25-9-8-21-20(25)14-4-7-19(26)15(10-14)12-24(2)3/h4-11,26H,12H2,1-3H3,(H,22,23)
• InChIKey: DIOCJIYSTQAQOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-4-[1-(2-methyl-1H-1,3-benzodiazol-6-yl)-1H-imidazol-2-yl]phenol
• IUPAC传统名: 2-[(dimethylamino)methyl]-4-[1-(2-methyl-3H-1,3-benzodiazol-5-yl)imidazol-2-yl]phenol
• 别名: 2-[(dimethylamino)methyl]-4-[1-(2-methyl-1H-benzimidazol-6-yl)-1H-imidazol-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 7.9593334
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8303117
• LogD (pH = 7.4): 1.0446961
• Log P: 1.673119
• 摩尔折射率: 122.9828 cm^3
• 极化性: 41.4733 Å^3
• 极化表面积: 69.97 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: 4
• 质子供体: 2
• Log P: 3.17
• LOG S: -2.85
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 4