2-{[(2-methyl-1H-imidazol-4-yl)methyl](thiophen-2-ylmethyl)amino}butan-1-ol

• ChemBase编号: 342542
• 分子式: C14H21N3OS
• 平均质量: 279.40104
• 单一同位素质量: 279.14053331
• SMILES: n1c(c[nH]c1C)CN(Cc1sccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1cccs1)Cc1c[nH]c(n1)C)CO
• InChI: InChI=1S/C14H21N3OS/c1-3-13(10-18)17(9-14-5-4-6-19-14)8-12-7-15-11(2)16-12/h4-7,13,18H,3,8-10H2,1-2H3,(H,15,16)
• InChIKey: LMHCCVACGHJVLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methyl-1H-imidazol-4-yl)methyl](thiophen-2-ylmethyl)amino}butan-1-ol
• IUPAC传统名: 2-{[(2-methyl-1H-imidazol-4-yl)methyl](thiophen-2-ylmethyl)amino}butan-1-ol
• 别名: 2-[[(2-methyl-1H-imidazol-4-yl)methyl](2-thienylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 13.433091
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5758646
• LogD (pH = 7.4): 1.4124718
• Log P: 1.8870591
• 摩尔折射率: 78.2116 cm^3
• 极化性: 30.3439 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -1.93
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7