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

• ChemBase编号: 456115
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: c1(nc(c(o1)C)CN(Cc1nccs1)C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN(Cc1nccs1)C
• InChI: InChI=1S/C21H21N3O2S/c1-14-18(12-24(2)13-20-22-10-11-27-20)23-21(26-14)17-8-9-19(25-3)16-7-5-4-6-15(16)17/h4-11H,12-13H2,1-3H3
• InChIKey: KOZNYZMCVNWHFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0614216
• LogD (pH = 7.4): 3.4427154
• Log P: 3.4505754
• 摩尔折射率: 117.1006 cm^3
• 极化性: 42.79986 Å^3
• 极化表面积: 51.39 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: 0
• Log P: 3.51
• LOG S: -3.6
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5