1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(3-methylthiophen-2-yl)-1H-imidazole

• ChemBase编号: 707832
• 分子式: C18H18N2OS
• 平均质量: 310.41332
• 单一同位素质量: 310.11398421
• SMILES: c1(n(CC2c3c(CCO2)cccc3)ccn1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nccn1CC1OCCc2c1cccc2
• InChI: InChI=1S/C18H18N2OS/c1-13-7-11-22-17(13)18-19-8-9-20(18)12-16-15-5-3-2-4-14(15)6-10-21-16/h2-5,7-9,11,16H,6,10,12H2,1H3
• InChIKey: WMOLUGJSIHXUJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(3-methylthiophen-2-yl)-1H-imidazole
• IUPAC传统名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(3-methylthiophen-2-yl)imidazole
• 别名: 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-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): 3.905407
• LogD (pH = 7.4): 4.1659813
• Log P: 4.1709447
• 摩尔折射率: 99.5781 cm^3
• 极化性: 34.59065 Å^3
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.41
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 3