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

• ChemBase编号: 593957
• 分子式: C17H25N3O3S2
• 平均质量: 383.5287
• 单一同位素质量: 383.13373368
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1sccc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(Cc1cccs1)C
• InChI: InChI=1S/C17H25N3O3S2/c1-19(12-16-4-3-9-24-16)11-15-10-18-17(20(15)7-8-23-2)25(21,22)13-14-5-6-14/h3-4,9-10,14H,5-8,11-13H2,1-2H3
• InChIKey: KLHXGZHRHCIKII-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)(thiophen-2-ylmethyl)amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(thiophen-2-ylmethyl)amine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5214541
• LogD (pH = 7.4): 1.9771492
• Log P: 1.9875537
• 摩尔折射率: 100.2116 cm^3
• 极化性: 39.407757 Å^3
• 极化表面积: 64.43 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 0
• Log P: 1.75
• LOG S: -1.16
• 极化表面积: 64.43 Å^2