(2,1,3-benzoxadiazol-5-ylmethyl)(methyl){[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 685260
• 分子式: C20H27N5O4S
• 平均质量: 433.52448
• 单一同位素质量: 433.17837537
• SMILES: c1(n(c(cn1)CN(Cc1cc2c(non2)cc1)C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C20H27N5O4S/c1-3-9-30(26,27)20-21-11-16(25(20)14-17-5-4-8-28-17)13-24(2)12-15-6-7-18-19(10-15)23-29-22-18/h6-7,10-11,17H,3-5,8-9,12-14H2,1-2H3
• InChIKey: RHXCMYDILBAMRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6409167
• LogD (pH = 7.4): 1.9823425
• Log P: 1.9890127
• 摩尔折射率: 113.9403 cm^3
• 极化性: 45.222153 Å^3
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 2.27
• LOG S: -0.29
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 7