{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 582557
• 分子式: C22H24ClN3O2
• 平均质量: 397.89786
• 单一同位素质量: 397.1557047
• SMILES: c1(nc(c(o1)C)CN(Cc1ncccc1)CC1OCCC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN(Cc1ccccn1)CC1CCCO1)c1ccccc1Cl
• InChI: InChI=1S/C22H24ClN3O2/c1-16-21(25-22(28-16)19-9-2-3-10-20(19)23)15-26(14-18-8-6-12-27-18)13-17-7-4-5-11-24-17/h2-5,7,9-11,18H,6,8,12-15H2,1H3
• InChIKey: MBHKUPBQPLGWAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2353466
• LogD (pH = 7.4): 3.7600212
• Log P: 3.7732437
• 摩尔折射率: 120.0322 cm^3
• 极化性: 43.300316 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.62
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7