{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(morpholin-4-yl)ethyl]amine

• ChemBase编号: 665792
• 分子式: C20H34N4O4S
• 平均质量: 426.57336
• 单一同位素质量: 426.23007659
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CCN1CCOCC1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)CCN1CCOCC1
• InChI: InChI=1S/C20H34N4O4S/c1-22(6-7-23-8-11-27-12-9-23)14-18-13-21-20(29(25,26)16-17-4-5-17)24(18)15-19-3-2-10-28-19/h13,17,19H,2-12,14-16H2,1H3
• InChIKey: FZBFJSQHHOCXSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.1229138
• LogD (pH = 7.4): 0.59205407
• Log P: 0.6159079
• 摩尔折射率: 113.0139 cm^3
• 极化性: 44.8117 Å^3
• 极化表面积: 76.9 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: 8
• 质子供体: 0
• Log P: 1.23
• LOG S: 1.06
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 10