1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-2-(3-methylthiophen-2-yl)-1H-imidazole

• ChemBase编号: 485376
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: c1(n(CC(N2CCCC2)c2occc2)ccn1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nccn1CC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C18H21N3OS/c1-14-6-12-23-17(14)18-19-7-10-21(18)13-15(16-5-4-11-22-16)20-8-2-3-9-20/h4-7,10-12,15H,2-3,8-9,13H2,1H3
• InChIKey: KOPOGCJMZSVBEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-2-(3-methylthiophen-2-yl)-1H-imidazole
• IUPAC传统名: 1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-2-(3-methylthiophen-2-yl)imidazole
• 别名: 1-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-2-(3-methyl-2-thienyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.53986436
• LogD (pH = 7.4): 2.3927941
• Log P: 3.6627204
• 摩尔折射率: 103.176 cm^3
• 极化性: 36.050365 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: 3.09
• LOG S: -3.22
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 5