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

• ChemBase编号: 400391
• 分子式: C19H20ClN3O
• 平均质量: 341.8346
• 单一同位素质量: 341.12948996
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1nc(oc1C)c1cccc(c1)Cl)Cc1ccncc1
• InChI: InChI=1S/C19H20ClN3O/c1-3-23(12-15-7-9-21-10-8-15)13-18-14(2)24-19(22-18)16-5-4-6-17(20)11-16/h4-11H,3,12-13H2,1-2H3
• InChIKey: PHIVWDFGCUYOHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9429648
• LogD (pH = 7.4): 3.4238293
• Log P: 3.6299908
• 摩尔折射率: 107.0483 cm^3
• 极化性: 37.794872 Å^3
• 极化表面积: 42.16 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: 0
• Log P: 3.5
• LOG S: -3.51
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5