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

• ChemBase编号: 752295
• 分子式: C16H27N3O5S
• 平均质量: 373.46768
• 单一同位素质量: 373.16714198
• SMILES: c1(n(c(cn1)CN(CC(=O)OC)C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN(CC(=O)OC)C
• InChI: InChI=1S/C16H27N3O5S/c1-4-8-25(21,22)16-17-9-13(10-18(2)12-15(20)23-3)19(16)11-14-6-5-7-24-14/h9,14H,4-8,10-12H2,1-3H3
• InChIKey: DAXGISRTCUJHJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5333958
• LogD (pH = 7.4): 0.538331
• Log P: 0.5383943
• 摩尔折射率: 94.1046 cm^3
• 极化性: 37.50116 Å^3
• 极化表面积: 90.73 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: 0.94
• LOG S: 0.09
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 7