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

• ChemBase编号: 653552
• 分子式: C19H30N4O4S
• 平均质量: 410.5309
• 单一同位素质量: 410.19877646
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN(Cc1nocc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN(Cc1nocc1)C
• InChI: InChI=1S/C19H30N4O4S/c1-22(13-17-8-10-27-21-17)14-18-12-20-19(23(18)9-11-26-2)28(24,25)15-16-6-4-3-5-7-16/h8,10,12,16H,3-7,9,11,13-15H2,1-2H3
• InChIKey: DTWDLGAPLDSXOU-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)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8380946
• LogD (pH = 7.4): 1.8541867
• Log P: 1.8543956
• 摩尔折射率: 108.0445 cm^3
• 极化性: 42.275066 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: 1.76
• LOG S: -0.84
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 9