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

• ChemBase编号: 490540
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1nc(oc1C)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H25ClN2O3/c1-14-17(21-18(25-14)15-4-3-5-16(20)10-15)11-22(2)12-19(13-23)6-8-24-9-7-19/h3-5,10,23H,6-9,11-13H2,1-2H3
• InChIKey: RSPFPKOEFUHPML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.063408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.040949717
• LogD (pH = 7.4): 1.7007061
• Log P: 2.2853987
• 摩尔折射率: 109.3103 cm^3
• 极化性: 38.900536 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.4
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6