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

• ChemBase编号: 448421
• 分子式: C21H27N3O4S
• 平均质量: 417.52178
• 单一同位素质量: 417.17222736
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1occc1)CC#C)CC1OCCC1
• Canonical SMILES: C#CCN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)Cc1ccco1
• InChI: InChI=1S/C21H27N3O4S/c1-2-9-23(14-19-5-3-10-27-19)13-18-12-22-21(29(25,26)16-17-7-8-17)24(18)15-20-6-4-11-28-20/h1,3,5,10,12,17,20H,4,6-9,11,13-16H2
• InChIKey: RMYQJAFMEUPQKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7913333
• LogD (pH = 7.4): 1.8280774
• Log P: 1.8285667
• 摩尔折射率: 110.504 cm^3
• 极化性: 43.15633 Å^3
• 极化表面积: 77.57 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: 7
• 质子供体: 0
• Log P: 2.34
• LOG S: -1.9
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 11