dimethyl({2-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]-1-(3-methylthiophen-2-yl)ethyl})amine

• ChemBase编号: 324709
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: n1(c(c2oc(cc2)C)ncc1)CC(c1c(ccs1)C)N(C)C
• Canonical SMILES: Cc1ccc(o1)c1nccn1CC(c1sccc1C)N(C)C
• InChI: InChI=1S/C17H21N3OS/c1-12-7-10-22-16(12)14(19(3)4)11-20-9-8-18-17(20)15-6-5-13(2)21-15/h5-10,14H,11H2,1-4H3
• InChIKey: RIHOEZUHPXSLMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]-1-(3-methylthiophen-2-yl)ethyl})amine
• IUPAC传统名: dimethyl({2-[2-(5-methylfuran-2-yl)imidazol-1-yl]-1-(3-methylthiophen-2-yl)ethyl})amine
• 别名: N,N-dimethyl-2-[2-(5-methyl-2-furyl)-1H-imidazol-1-yl]-1-(3-methyl-2-thienyl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.3199811
• LogD (pH = 7.4): 1.9919252
• Log P: 3.5922174
• 摩尔折射率: 100.7847 cm^3
• 极化性: 34.86031 Å^3
• 极化表面积: 34.2 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: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.1
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 5