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

• ChemBase编号: 314240
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(ncc(s1)CNC(=O)C1N(C)CCCCC1)c1ccccc1
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C18H23N3OS/c1-21-11-7-3-6-10-16(21)17(22)19-12-15-13-20-18(23-15)14-8-4-2-5-9-14/h2,4-5,8-9,13,16H,3,6-7,10-12H2,1H3,(H,19,22)
• InChIKey: HDAZYEPVUITEIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1252165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1182892
• LogD (pH = 7.4): 2.7649748
• Log P: 3.132253
• 摩尔折射率: 103.9866 cm^3
• 极化性: 36.958107 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