N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1-methylazepane-2-carboxamide

• ChemBase编号: 542061
• 分子式: C18H22FN3OS
• 平均质量: 347.4501832
• 单一同位素质量: 347.14676156
• SMILES: n1c(csc1CNC(=O)C1N(C)CCCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C18H22FN3OS/c1-22-10-4-2-3-5-16(22)18(23)20-11-17-21-15(12-24-17)13-6-8-14(19)9-7-13/h6-9,12,16H,2-5,10-11H2,1H3,(H,20,23)
• InChIKey: NGKITUSZUNGUGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.636564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2113459
• LogD (pH = 7.4): 2.857442
• Log P: 3.2239873
• 摩尔折射率: 93.4085 cm^3
• 极化性: 37.27911 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: 3.08
• LOG S: -4.36
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4