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

• ChemBase编号: 864043
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1onc(c1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C17H26N4O4S/c1-13-8-16(25-19-13)11-20(2)10-15-9-18-17(21(15)6-7-24-3)26(22,23)12-14-4-5-14/h8-9,14H,4-7,10-12H2,1-3H3
• InChIKey: WQKVTKSMCBHPSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-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): 0.40801653
• LogD (pH = 7.4): 0.4894456
• Log P: 0.49058908
• 摩尔折射率: 99.2327 cm^3
• 极化性: 38.53511 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: 0.35
• LOG S: -0.57
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 9