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

• ChemBase编号: 549514
• 分子式: C19H34N4O4S
• 平均质量: 414.56266
• 单一同位素质量: 414.23007659
• SMILES: c1(n(c(cn1)CN(CCN1CCOCC1)C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN(CCN1CCOCC1)C
• InChI: InChI=1S/C19H34N4O4S/c1-3-13-28(24,25)19-20-14-17(23(19)16-18-5-4-10-27-18)15-21(2)6-7-22-8-11-26-12-9-22/h14,18H,3-13,15-16H2,1-2H3
• InChIKey: MEZGSCXFKRMFSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.024248308
• LogD (pH = 7.4): 0.69080144
• Log P: 0.71466094
• 摩尔折射率: 110.3445 cm^3
• 极化性: 43.696037 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: 1.32
• LOG S: 1.38
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8