N-[2-(azepan-1-yl)-2-phenylethyl]-2-ethyl-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 768321
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: c1(c(nc(s1)CC)C)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: CCc1nc(c(s1)C(=O)NCC(c1ccccc1)N1CCCCCC1)C
• InChI: InChI=1S/C21H29N3OS/c1-3-19-23-16(2)20(26-19)21(25)22-15-18(17-11-7-6-8-12-17)24-13-9-4-5-10-14-24/h6-8,11-12,18H,3-5,9-10,13-15H2,1-2H3,(H,22,25)
• InChIKey: VBQLLLSKJFBQRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)-2-phenylethyl]-2-ethyl-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)-2-phenylethyl]-2-ethyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-(2-azepan-1-yl-2-phenylethyl)-2-ethyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.886079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.201745
• LogD (pH = 7.4): 2.9749157
• Log P: 3.8915846
• 摩尔折射率: 107.7296 cm^3
• 极化性: 41.43224 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.91
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6