{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)(oxan-4-ylmethyl)amine

• ChemBase编号: 419396
• 分子式: C20H35N3O4S
• 平均质量: 413.5746
• 单一同位素质量: 413.23482762
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(CC1CCOCC1)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(CC1CCOCC1)C
• InChI: InChI=1S/C20H35N3O4S/c1-22(15-17-8-12-27-13-9-17)16-18-14-21-20(23(18)10-5-11-26-2)28(24,25)19-6-3-4-7-19/h14,17,19H,3-13,15-16H2,1-2H3
• InChIKey: FQTKWXNJYHFKHU-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)(oxan-4-ylmethyl)amine
• IUPAC传统名: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)(oxan-4-ylmethyl)amine
• 别名: 1-[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.106814615
• LogD (pH = 7.4): 1.4291023
• Log P: 1.5582597
• 摩尔折射率: 111.2562 cm^3
• 极化性: 44.002308 Å^3
• 极化表面积: 73.66 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: 1.38
• LOG S: -0.12
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9