(furan-2-ylmethyl)({[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})(prop-2-yn-1-yl)amine

• ChemBase编号: 629828
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: c1(n(c(cn1)CN(Cc1occc1)CC#C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: C#CCN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1ccco1
• InChI: InChI=1S/C18H23N3O4S/c1-3-8-20(13-16-6-4-9-24-16)12-15-11-19-18(26(2,22)23)21(15)14-17-7-5-10-25-17/h1,4,6,9,11,17H,5,7-8,10,12-14H2,2H3
• InChIKey: NZUNTLXCGQGDNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)({[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})(prop-2-yn-1-yl)amine
• IUPAC传统名: (furan-2-ylmethyl)({[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl})prop-2-yn-1-ylamine
• 别名: (2-furylmethyl){[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}2-propyn-1-ylamine

理论计算性质

JChem

• Acid pKa: 19.310137
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8584424
• LogD (pH = 7.4): 0.89530927
• Log P: 0.8958001
• 摩尔折射率: 98.645 cm^3
• 极化性: 38.373325 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.37
• LOG S: -0.86
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 8