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

• ChemBase编号: 371993
• 分子式: C17H29N3O5S
• 平均质量: 387.49426
• 单一同位素质量: 387.18279204
• SMILES: c1(n(c(cn1)CN(CC(=O)OCC)C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCOC(=O)CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CCC)C
• InChI: InChI=1S/C17H29N3O5S/c1-4-9-26(22,23)17-18-10-14(11-19(3)13-16(21)24-5-2)20(17)12-15-7-6-8-25-15/h10,15H,4-9,11-13H2,1-3H3
• InChIKey: LHJNANBCAYTXBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[methyl({[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl})amino]acetate
• IUPAC传统名: ethyl 2-[methyl({[3-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)imidazol-4-yl]methyl})amino]acetate
• 别名: ethyl 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): 0.8902089
• LogD (pH = 7.4): 0.895139
• Log P: 0.8952022
• 摩尔折射率: 98.8532 cm^3
• 极化性: 39.33086 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: 1.47
• LOG S: -0.56
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 7