2-[(dimethylamino)methyl]-4-{1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1H-imidazol-2-yl}phenol

• ChemBase编号: 491732
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(c(ncc1)c1cc(c(cc1)O)CN(C)C)C(c1nc(no1)C)CC
• Canonical SMILES: CCC(n1ccnc1c1ccc(c(c1)CN(C)C)O)c1onc(n1)C
• InChI: InChI=1S/C18H23N5O2/c1-5-15(18-20-12(2)21-25-18)23-9-8-19-17(23)13-6-7-16(24)14(10-13)11-22(3)4/h6-10,15,24H,5,11H2,1-4H3
• InChIKey: YQHULDBTVSLIOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-4-{1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1H-imidazol-2-yl}phenol
• IUPAC传统名: 2-[(dimethylamino)methyl]-4-{1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]imidazol-2-yl}phenol
• 别名: 2-[(dimethylamino)methyl]-4-{1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1H-imidazol-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.943036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.784489
• LogD (pH = 7.4): 1.2551659
• Log P: 1.7825085
• 摩尔折射率: 107.7327 cm^3
• 极化性: 36.963818 Å^3
• 极化表面积: 80.21 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: 1
• Log P: 1.47
• LOG S: -1.36
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 6