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

• ChemBase编号: 372988
• 分子式: C22H20ClN3O
• 平均质量: 377.8667
• 单一同位素质量: 377.12948996
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN(Cc1c2c(ncc1)cccc2)C
• Canonical SMILES: CN(Cc1ccnc2c1cccc2)Cc1nc(oc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H20ClN3O/c1-15-21(25-22(27-15)16-7-9-18(23)10-8-16)14-26(2)13-17-11-12-24-20-6-4-3-5-19(17)20/h3-12H,13-14H2,1-2H3
• InChIKey: FFAOIHLKZAOHJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5649552
• LogD (pH = 7.4): 4.2390933
• Log P: 4.64851
• 摩尔折射率: 118.3779 cm^3
• 极化性: 43.503593 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.36
• LOG S: -4.54
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5