4-[(4-fluorophenyl)methyl]-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 723102
• 分子式: C22H22FN3OS
• 平均质量: 395.4929832
• 单一同位素质量: 395.14676156
• SMILES: c1(ncc(s1)CN1CCC(=O)N(Cc2ccc(F)cc2)CC1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CCC1=O)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C22H22FN3OS/c23-19-8-6-17(7-9-19)15-26-13-12-25(11-10-21(26)27)16-20-14-24-22(28-20)18-4-2-1-3-5-18/h1-9,14H,10-13,15-16H2
• InChIKey: IAEMJHSPZSXJNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3394392
• LogD (pH = 7.4): 3.1005354
• Log P: 3.7817006
• 摩尔折射率: 119.9544 cm^3
• 极化性: 42.515247 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 4.05
• LOG S: -1.43
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5