methyl[2-(oxan-4-yl)ethyl]{[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 545764
• 分子式: C20H35N3O4S
• 平均质量: 413.5746
• 单一同位素质量: 413.23482762
• SMILES: c1(n(c(cn1)CN(CCC1CCOCC1)C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN(CCC1CCOCC1)C
• InChI: InChI=1S/C20H35N3O4S/c1-3-13-28(24,25)20-21-14-18(23(20)16-19-5-4-10-27-19)15-22(2)9-6-17-7-11-26-12-8-17/h14,17,19H,3-13,15-16H2,1-2H3
• InChIKey: HYVARAAILSIRAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(oxan-4-yl)ethyl]{[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: methyl[2-(oxan-4-yl)ethyl]{[3-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)imidazol-4-yl]methyl}amine
• 别名: N-methyl-N-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-2-(tetrahydro-2H-pyran-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.534248
• LogD (pH = 7.4): 1.6333268
• Log P: 1.7029186
• 摩尔折射率: 111.2224 cm^3
• 极化性: 44.00221 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: 1.66
• LOG S: -0.9
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8