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

• ChemBase编号: 741391
• 分子式: C19H34N4O3S
• 平均质量: 398.56326
• 单一同位素质量: 398.23516197
• SMILES: c1(n(c(cn1)CN(CCN1CCCC1)C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN(CCN1CCCC1)C
• InChI: InChI=1S/C19H34N4O3S/c1-3-13-27(24,25)19-20-14-17(23(19)16-18-7-6-12-26-18)15-21(2)10-11-22-8-4-5-9-22/h14,18H,3-13,15-16H2,1-2H3
• InChIKey: FUMODZCHMGUOMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0344659
• LogD (pH = 7.4): 0.7166136
• Log P: 1.3389589
• 摩尔折射率: 108.811 cm^3
• 极化性: 42.981808 Å^3
• 极化表面积: 67.67 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: 1.97
• LOG S: 0.14
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8