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

• ChemBase编号: 549225
• 分子式: C16H31N3O4S
• 平均质量: 361.50004
• 单一同位素质量: 361.20352749
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN(CCOC)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN(CCOC)C
• InChI: InChI=1S/C16H31N3O4S/c1-14(2)6-11-24(20,21)16-17-12-15(19(16)8-10-23-5)13-18(3)7-9-22-4/h12,14H,6-11,13H2,1-5H3
• InChIKey: HIKLOSIGXFJNCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.69716346
• LogD (pH = 7.4): 1.1241944
• Log P: 1.1335646
• 摩尔折射率: 96.2328 cm^3
• 极化性: 38.10055 Å^3
• 极化表面积: 73.66 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: 7
• 质子供体: 0
• Log P: 1.46
• LOG S: -0.07
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9