N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1-methylazepane-2-carboxamide

• ChemBase编号: 406781
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(ncc(s1)CNC(=O)C1N(C)CCCCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C19H25N3O2S/c1-22-10-5-3-4-9-17(22)18(23)20-12-16-13-21-19(25-16)14-7-6-8-15(11-14)24-2/h6-8,11,13,17H,3-5,9-10,12H2,1-2H3,(H,20,23)
• InChIKey: LGEMAFACVWKAGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1-methylazepane-2-carboxamide
• IUPAC传统名: N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1-methylazepane-2-carboxamide
• 别名: N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.954596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96509594
• LogD (pH = 7.4): 2.609958
• Log P: 2.9745817
• 摩尔折射率: 110.4498 cm^3
• 极化性: 39.474968 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 3.22
• LOG S: -4.57
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5