4-{1-[(dimethyl-1,3-thiazol-2-yl)methyl]-1H-imidazol-2-yl}-2-[(dimethylamino)methyl]phenol

• ChemBase编号: 844842
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: n1(c(ncc1)c1cc(c(cc1)O)CN(C)C)Cc1nc(c(s1)C)C
• Canonical SMILES: CN(Cc1cc(ccc1O)c1nccn1Cc1sc(c(n1)C)C)C
• InChI: InChI=1S/C18H22N4OS/c1-12-13(2)24-17(20-12)11-22-8-7-19-18(22)14-5-6-16(23)15(9-14)10-21(3)4/h5-9,23H,10-11H2,1-4H3
• InChIKey: PLDVAGDYJMEYNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9477515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6766991
• LogD (pH = 7.4): 1.3230712
• Log P: 1.8547508
• 摩尔折射率: 108.3305 cm^3
• 极化性: 37.69863 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.53
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5