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

• ChemBase编号: 524083
• 分子式: C21H33N3O2S
• 平均质量: 391.57062
• 单一同位素质量: 391.22934831
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CC=C)CC=C)CC1CCCCC1
• Canonical SMILES: C=CCN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1)CC=C
• InChI: InChI=1S/C21H33N3O2S/c1-3-12-23(13-4-2)16-20-14-22-21(27(25,26)17-19-10-11-19)24(20)15-18-8-6-5-7-9-18/h3-4,14,18-19H,1-2,5-13,15-17H2
• InChIKey: MJJHATAJEXVAJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7581465
• LogD (pH = 7.4): 3.970452
• Log P: 3.9739578
• 摩尔折射率: 111.736 cm^3
• 极化性: 43.9476 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 4.75
• LOG S: -2.04
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 11