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

• ChemBase编号: 369965
• 分子式: C21H21N3OS
• 平均质量: 363.47594
• 单一同位素质量: 363.14053331
• SMILES: c1(nc(c(o1)C)CN(Cc1c2c(nccc2)ccc1)C)c1c(ccs1)C
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C21H21N3OS/c1-14-9-11-26-20(14)21-23-19(15(2)25-21)13-24(3)12-16-6-4-8-18-17(16)7-5-10-22-18/h4-11H,12-13H2,1-3H3
• InChIKey: JJYSFXGPYWCIDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.119746
• LogD (pH = 7.4): 3.8357973
• Log P: 4.335035
• 摩尔折射率: 115.5042 cm^3
• 极化性: 42.062656 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: 3.95
• LOG S: -4.17
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5