{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}bis(prop-2-en-1-yl)amine

• ChemBase编号: 744548
• 分子式: C20H33N3O3S
• 平均质量: 395.55932
• 单一同位素质量: 395.22426293
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN(CC=C)CC=C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN(CC=C)CC=C
• InChI: InChI=1S/C20H33N3O3S/c1-4-11-22(12-5-2)16-19-15-21-20(23(19)13-14-26-3)27(24,25)17-18-9-7-6-8-10-18/h4-5,15,18H,1-2,6-14,16-17H2,3H3
• InChIKey: ITOZEHYXJRSNKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}bis(prop-2-en-1-yl)amine
• IUPAC传统名: {[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}bis(prop-2-en-1-yl)amine
• 别名: N-allyl-N-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.931836
• LogD (pH = 7.4): 3.1429248
• Log P: 3.146405
• 摩尔折射率: 110.8375 cm^3
• 极化性: 43.529522 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: 3.56
• LOG S: -1.08
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 11