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

• ChemBase编号: 755837
• 分子式: C20H32N4O4S
• 平均质量: 424.55748
• 单一同位素质量: 424.21442652
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN(Cc1onc(c1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C20H32N4O4S/c1-16-12-18(28-22-16)15-23(2)14-17-13-21-20(24(17)10-11-27-3)29(25,26)19-8-6-4-5-7-9-19/h12-13,19H,4-11,14-15H2,1-3H3
• InChIKey: IFDKREGCPOIDQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: {[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.023679
• LogD (pH = 7.4): 2.1049
• Log P: 2.1060402
• 摩尔折射率: 112.8229 cm^3
• 极化性: 44.03098 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.97
• LOG S: -1.11
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 8