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

• ChemBase编号: 467348
• 分子式: C17H33N3O3S
• 平均质量: 359.52722
• 单一同位素质量: 359.22426293
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN(CCCC)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN(CCCC)C
• InChI: InChI=1S/C17H33N3O3S/c1-6-7-9-19(4)14-16-13-18-17(20(16)10-11-23-5)24(21,22)12-8-15(2)3/h13,15H,6-12,14H2,1-5H3
• InChIKey: AQBRFSGLDZGVII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl({[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: butyl({[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-methyl-1-butanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3869419
• LogD (pH = 7.4): 2.4426126
• Log P: 2.504439
• 摩尔折射率: 99.0629 cm^3
• 极化性: 39.223293 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -1.33
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8