{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(2-phenylethyl)amine

• ChemBase编号: 618565
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CCc1ccccc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(CCc1ccccc1)C
• InChI: InChI=1S/C20H29N3O3S/c1-22(11-10-17-6-4-3-5-7-17)15-19-14-21-20(23(19)12-13-26-2)27(24,25)16-18-8-9-18/h3-7,14,18H,8-13,15-16H2,1-2H3
• InChIKey: QZSIXFAKHHMKQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(2-phenylethyl)amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(2-phenylethyl)amine
• 别名: N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2317531
• LogD (pH = 7.4): 2.2994478
• Log P: 2.3633337
• 摩尔折射率: 108.0767 cm^3
• 极化性: 42.482433 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.43
• LOG S: -1.86
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10