{1-[({[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]cyclopropyl}methanol

• ChemBase编号: 773749
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(Cc1nc(oc1C)c1cccc(c1)Cl)C
• InChI: InChI=1S/C17H21ClN2O2/c1-12-15(9-20(2)10-17(11-21)6-7-17)19-16(22-12)13-4-3-5-14(18)8-13/h3-5,8,21H,6-7,9-11H2,1-2H3
• InChIKey: ZVXJVZBCJKOTEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[({[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]cyclopropyl}methanol
• IUPAC传统名: {1-[({[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]cyclopropyl}methanol
• 别名: (1-{[{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino]methyl}cyclopropyl)methanol

理论计算性质

JChem

• Acid pKa: 15.071278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59939545
• LogD (pH = 7.4): 2.2582073
• Log P: 2.6441891
• 摩尔折射率: 97.9588 cm^3
• 极化性: 34.518456 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.19
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6