N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(naphthalen-2-yloxy)propanamide

• ChemBase编号: 679361
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: C(=O)(C(Oc1cc2c(cc1)cccc2)C)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)cccc2)C)N(CCc1scnc1C)C
• InChI: InChI=1S/C20H22N2O2S/c1-14-19(25-13-21-14)10-11-22(3)20(23)15(2)24-18-9-8-16-6-4-5-7-17(16)12-18/h4-9,12-13,15H,10-11H2,1-3H3
• InChIKey: HCFGCEQPNACDHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(naphthalen-2-yloxy)propanamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(naphthalen-2-yloxy)propanamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-naphthyloxy)propanamide

理论计算性质

JChem

• Log P: 3.4279451
• 摩尔折射率: 100.2275 cm^3
• 极化性: 39.89022 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 17.321558
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4276173
• LogD (pH = 7.4): 3.4279408

Provided by Chembridge

• Log P: 3.05
• LOG S: -4.39
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0