N-(3-methoxypropyl)-2-(2-methyl-1,3-thiazol-4-yl)-N-[(4-methylphenyl)methyl]acetamide

• ChemBase编号: 582489
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: n1c(CC(=O)N(Cc2ccc(cc2)C)CCCOC)csc1C
• Canonical SMILES: COCCCN(C(=O)Cc1csc(n1)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H24N2O2S/c1-14-5-7-16(8-6-14)12-20(9-4-10-22-3)18(21)11-17-13-23-15(2)19-17/h5-8,13H,4,9-12H2,1-3H3
• InChIKey: PRRDEIOZMJCRMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-2-(2-methyl-1,3-thiazol-4-yl)-N-[(4-methylphenyl)methyl]acetamide
• IUPAC传统名: N-(3-methoxypropyl)-2-(2-methyl-1,3-thiazol-4-yl)-N-[(4-methylphenyl)methyl]acetamide
• 别名: N-(3-methoxypropyl)-N-(4-methylbenzyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.668633
• LogD (pH = 7.4): 2.6699731
• Log P: 2.6699903
• 摩尔折射率: 93.821 cm^3
• 极化性: 36.008945 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.61
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7