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

• ChemBase编号: 778728
• 分子式: C18H20ClN3OS
• 平均质量: 361.8889
• 单一同位素质量: 361.10156096
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN(C(c1nc(cs1)C)C)C
• Canonical SMILES: CN(C(c1scc(n1)C)C)Cc1nc(oc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H20ClN3OS/c1-11-10-24-18(20-11)12(2)22(4)9-16-13(3)23-17(21-16)14-5-7-15(19)8-6-14/h5-8,10,12H,9H2,1-4H3
• InChIKey: KIONNQWLZCCRLP-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)[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amine
• 别名: N-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1852472
• LogD (pH = 7.4): 3.8991585
• Log P: 3.9229488
• 摩尔折射率: 108.0774 cm^3
• 极化性: 38.234146 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: 3.85
• LOG S: -3.97
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5