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

• ChemBase编号: 719006
• 分子式: C16H24N4O3S2
• 平均质量: 384.51676
• 单一同位素质量: 384.12898265
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1nccs1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(Cc1nccs1)C
• InChI: InChI=1S/C16H24N4O3S2/c1-19(11-15-17-5-8-24-15)10-14-9-18-16(20(14)6-7-23-2)25(21,22)12-13-3-4-13/h5,8-9,13H,3-4,6-7,10-12H2,1-2H3
• InChIKey: MBKDTMIHUREVBF-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)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7883943
• LogD (pH = 7.4): 0.8063972
• Log P: 0.8066316
• 摩尔折射率: 97.8571 cm^3
• 极化性: 38.56617 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 10

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.45
• LOG S: -0.41
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9