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

• ChemBase编号: 674397
• 分子式: C21H28N4O4S
• 平均质量: 432.53642
• 单一同位素质量: 432.1831264
• SMILES: c1(n(c(cn1)CN(Cc1nc2c(o1)cccc2)C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN(Cc1nc2c(o1)cccc2)C
• InChI: InChI=1S/C21H28N4O4S/c1-3-11-30(26,27)21-22-12-16(25(21)14-17-7-6-10-28-17)13-24(2)15-20-23-18-8-4-5-9-19(18)29-20/h4-5,8-9,12,17H,3,6-7,10-11,13-15H2,1-2H3
• InChIKey: RQQCLYMVQXRIFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,3-benzoxazol-2-ylmethyl)(methyl){[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: (1,3-benzoxazol-2-ylmethyl)(methyl){[3-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)imidazol-4-yl]methyl}amine
• 别名: (1,3-benzoxazol-2-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.983504
• LogD (pH = 7.4): 2.0577426
• Log P: 2.0587761
• 摩尔折射率: 113.8556 cm^3
• 极化性: 46.061394 Å^3
• 极化表面积: 90.46 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: 8
• 质子供体: 0
• Log P: 1.92
• LOG S: -1.12
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 7