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

• ChemBase编号: 677596
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: n1c(scc1CNC(=O)C1N(C)CCCCC1)c1ccccc1
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H23N3OS/c1-21-11-7-3-6-10-16(21)17(22)19-12-15-13-23-18(20-15)14-8-4-2-5-9-14/h2,4-5,8-9,13,16H,3,6-7,10-12H2,1H3,(H,19,22)
• InChIKey: AZOKVFBLCDQRCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.763153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.707846
• LogD (pH = 7.4): 2.4584715
• Log P: 3.0812852
• 摩尔折射率: 103.6803 cm^3
• 极化性: 36.956238 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.22
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4