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

• ChemBase编号: 692675
• 分子式: C19H30N4O4S
• 平均质量: 410.5309
• 单一同位素质量: 410.19877646
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN(Cc1nocc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN(Cc1nocc1)C
• InChI: InChI=1S/C19H30N4O4S/c1-22(14-16-9-11-27-21-16)15-17-13-20-19(23(17)10-12-26-2)28(24,25)18-7-5-3-4-6-8-18/h9,11,13,18H,3-8,10,12,14-15H2,1-2H3
• InChIKey: DHFXUNQGHQWJFL-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)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-[2-(cycloheptylsulfonyl)-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): 2.119885
• LogD (pH = 7.4): 2.1359324
• Log P: 2.1361408
• 摩尔折射率: 107.8317 cm^3
• 极化性: 42.275 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: 1.7
• LOG S: -0.38
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 8