{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(ethyl)methylamine

• ChemBase编号: 753714
• 分子式: C14H25N3O3S
• 平均质量: 315.4316
• 单一同位素质量: 315.16166268
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CC)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(CC)C
• InChI: InChI=1S/C14H25N3O3S/c1-4-16(2)10-13-9-15-14(17(13)7-8-20-3)21(18,19)11-12-5-6-12/h9,12H,4-8,10-11H2,1-3H3
• InChIKey: YMMUICYBPKKURK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(ethyl)methylamine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(ethyl)methylamine
• 别名: N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.10951076
• LogD (pH = 7.4): 0.67760557
• Log P: 0.7070072
• 摩尔折射率: 83.4577 cm^3
• 极化性: 32.992916 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 0.87
• LOG S: 0.08
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7