ethyl({[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 467936
• 分子式: C15H29N3O3S
• 平均质量: 331.47406
• 单一同位素质量: 331.1929628
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN(CC)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN(CC)C
• InChI: InChI=1S/C15H29N3O3S/c1-6-17(4)12-14-11-16-15(18(14)8-9-21-5)22(19,20)10-7-13(2)3/h11,13H,6-10,12H2,1-5H3
• InChIKey: VMFVXPFMBYBUIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: ethyl({[3-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)imidazol-4-yl]methyl})methylamine
• 别名: N-({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-1H-imidazol-5-yl}methyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7207191
• LogD (pH = 7.4): 1.5079378
• Log P: 1.537348
• 摩尔折射率: 89.9379 cm^3
• 极化性: 35.54836 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 1.88
• LOG S: -0.43
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7