ethyl 2-({[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)amino)acetate

• ChemBase编号: 558770
• 分子式: C18H29N3O5S
• 平均质量: 399.50496
• 单一同位素质量: 399.18279204
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CC(=O)OCC)C)CC1OCCC1
• Canonical SMILES: CCOC(=O)CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)C
• InChI: InChI=1S/C18H29N3O5S/c1-3-25-17(22)12-20(2)10-15-9-19-18(27(23,24)13-14-6-7-14)21(15)11-16-5-4-8-26-16/h9,14,16H,3-8,10-13H2,1-2H3
• InChIKey: NEUZCJYHQWYVOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)amino)acetate
• IUPAC传统名: ethyl 2-({[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)amino)acetate
• 别名: ethyl N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-N-methylglycinate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7914573
• LogD (pH = 7.4): 0.79638594
• Log P: 0.7964491
• 摩尔折射率: 101.5226 cm^3
• 极化性: 40.44707 Å^3
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.38
• LOG S: -0.87
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 9