N-[2-(azepan-1-yl)-2-phenylethyl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 492607
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(nc(sc1)C)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: Cc1scc(n1)C(=O)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C19H25N3OS/c1-15-21-17(14-24-15)19(23)20-13-18(16-9-5-4-6-10-16)22-11-7-2-3-8-12-22/h4-6,9-10,14,18H,2-3,7-8,11-13H2,1H3,(H,20,23)
• InChIKey: QJOVFFIAJWGTOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)-2-phenylethyl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)-2-phenylethyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-(2-azepan-1-yl-2-phenylethyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6219225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40873525
• LogD (pH = 7.4): 2.1534712
• Log P: 3.3130896
• 摩尔折射率: 98.3551 cm^3
• 极化性: 37.828377 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.86
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5