2-[(1H-imidazol-4-ylmethyl)(thiophen-3-ylmethyl)amino]butan-1-ol

• ChemBase编号: 731594
• 分子式: C13H19N3OS
• 平均质量: 265.37446
• 单一同位素质量: 265.12488324
• SMILES: n1c(CN(Cc2cscc2)C(CO)CC)c[nH]c1
• Canonical SMILES: CCC(N(Cc1nc[nH]c1)Cc1ccsc1)CO
• InChI: InChI=1S/C13H19N3OS/c1-2-13(8-17)16(6-11-3-4-18-9-11)7-12-5-14-10-15-12/h3-5,9-10,13,17H,2,6-8H2,1H3,(H,14,15)
• InChIKey: XWBYBVSUZJFSMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1H-imidazol-4-ylmethyl)(thiophen-3-ylmethyl)amino]butan-1-ol
• IUPAC传统名: 2-[(1H-imidazol-4-ylmethyl)(thiophen-3-ylmethyl)amino]butan-1-ol
• 别名: 2-[(1H-imidazol-4-ylmethyl)(3-thienylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 12.905616
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.099288635
• LogD (pH = 7.4): 1.335228
• Log P: 1.631555
• 摩尔折射率: 73.9868 cm^3
• 极化性: 28.578785 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: 1.49
• LOG S: -1.4
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7