4-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]-1-(pyridin-2-yl)ethyl}morpholine

• ChemBase编号: 753483
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(n(CC(N2CCOCC2)c2ncccc2)ccn1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nccn1CC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C19H22N4OS/c1-15-5-13-25-18(15)19-21-7-8-23(19)14-17(16-4-2-3-6-20-16)22-9-11-24-12-10-22/h2-8,13,17H,9-12,14H2,1H3
• InChIKey: IXDCHRQOSVZVKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]-1-(pyridin-2-yl)ethyl}morpholine
• IUPAC传统名: 4-{2-[2-(3-methylthiophen-2-yl)imidazol-1-yl]-1-(pyridin-2-yl)ethyl}morpholine
• 别名: 4-{2-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]-1-pyridin-2-ylethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3947246
• LogD (pH = 7.4): 2.9826534
• Log P: 2.9941645
• 摩尔折射率: 109.7146 cm^3
• 极化性: 38.98057 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 1.42
• LOG S: -0.69
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5