1-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]azepane-2-carboxamide

• ChemBase编号: 434030
• 分子式: C16H27N3OS
• 平均质量: 309.47008
• 单一同位素质量: 309.1874835
• SMILES: n1c(c(sc1CCC)CNC(=O)C1N(C)CCCCC1)C
• Canonical SMILES: CCCc1sc(c(n1)C)CNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C16H27N3OS/c1-4-8-15-18-12(2)14(21-15)11-17-16(20)13-9-6-5-7-10-19(13)3/h13H,4-11H2,1-3H3,(H,17,20)
• InChIKey: MNSRWUPCYWGGGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]azepane-2-carboxamide
• 别名: 1-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.197938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33281597
• LogD (pH = 7.4): 2.0363271
• Log P: 2.5070221
• 摩尔折射率: 87.1451 cm^3
• 极化性: 33.884796 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: 2.44
• LOG S: -3.54
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5