{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 729168
• 分子式: C20H32N4O4S
• 平均质量: 424.55748
• 单一同位素质量: 424.21442652
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN(C(c1nocc1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN(C(c1nocc1)C)C
• InChI: InChI=1S/C20H32N4O4S/c1-16(19-9-11-28-22-19)23(2)14-18-13-21-20(24(18)10-12-27-3)29(25,26)15-17-7-5-4-6-8-17/h9,11,13,16-17H,4-8,10,12,14-15H2,1-3H3
• InChIKey: MXYNTWQFZJYUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: {[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-(3-isoxazolyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3938642
• LogD (pH = 7.4): 2.4227786
• Log P: 2.4231598
• 摩尔折射率: 112.5384 cm^3
• 极化性: 44.108105 Å^3
• 极化表面积: 90.46 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: 8
• 质子供体: 0
• Log P: 2.07
• LOG S: -1.18
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 9