benzyl(cyclopropylmethyl){[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 543494
• 分子式: C21H29N3O3S
• 平均质量: 403.53826
• 单一同位素质量: 403.1929628
• SMILES: c1(n(c(cn1)CN(CC1CC1)Cc1ccccc1)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ncc(n1CC1CCCO1)CN(Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C21H29N3O3S/c1-28(25,26)21-22-12-19(24(21)16-20-8-5-11-27-20)15-23(14-18-9-10-18)13-17-6-3-2-4-7-17/h2-4,6-7,12,18,20H,5,8-11,13-16H2,1H3
• InChIKey: PFWRXZZCHNJFSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(cyclopropylmethyl){[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: benzyl(cyclopropylmethyl){[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}amine
• 别名: N-benzyl-1-cyclopropyl-N-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2569234
• LogD (pH = 7.4): 2.3242295
• Log P: 2.3880477
• 摩尔折射率: 110.6159 cm^3
• 极化性: 43.670307 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 2.56
• LOG S: -1.66
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8