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

• ChemBase编号: 495968
• 分子式: C16H31N3O3S
• 平均质量: 345.50064
• 单一同位素质量: 345.20861287
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN(C(C)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN(C(C)C)C
• InChI: InChI=1S/C16H31N3O3S/c1-13(2)7-10-23(20,21)16-17-11-15(12-18(5)14(3)4)19(16)8-9-22-6/h11,13-14H,7-10,12H2,1-6H3
• InChIKey: DHJGRCVANFVPJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(propan-2-yl)amine
• IUPAC传统名: isopropyl({[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-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8864382
• LogD (pH = 7.4): 1.8989593
• Log P: 1.9539231
• 摩尔折射率: 94.3567 cm^3
• 极化性: 37.385418 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: 2.19
• LOG S: -0.67
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7