{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 859601
• 分子式: C20H31N3O4S
• 平均质量: 409.54284
• 单一同位素质量: 409.20352749
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(Cc1oc(cc1)C)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(Cc1ccc(o1)C)C
• InChI: InChI=1S/C20H31N3O4S/c1-16-9-10-18(27-16)15-22(2)14-17-13-21-20(23(17)11-6-12-26-3)28(24,25)19-7-4-5-8-19/h9-10,13,19H,4-8,11-12,14-15H2,1-3H3
• InChIKey: BFWHUZPBBLYRAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]-N-methyl-N-[(5-methyl-2-furyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8912954
• LogD (pH = 7.4): 2.1169636
• Log P: 2.120754
• 摩尔折射率: 110.1159 cm^3
• 极化性: 43.055676 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.58
• LOG S: -1.5
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 9