[(3-chlorophenyl)methyl]({[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 549409
• 分子式: C21H28ClN3O3S
• 平均质量: 437.98332
• 单一同位素质量: 437.15399045
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1cc(Cl)ccc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H28ClN3O3S/c1-24(12-17-4-2-5-18(22)10-17)13-19-11-23-21(29(26,27)15-16-7-8-16)25(19)14-20-6-3-9-28-20/h2,4-5,10-11,16,20H,3,6-9,12-15H2,1H3
• InChIKey: BADOCOJWBSENKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chlorophenyl)methyl]({[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: [(3-chlorophenyl)methyl]({[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl})methylamine
• 别名: (3-chlorobenzyl){[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.77337
• LogD (pH = 7.4): 3.136964
• Log P: 3.1442816
• 摩尔折射率: 115.3377 cm^3
• 极化性: 45.556538 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: 3.28
• LOG S: -2.1
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9