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

• ChemBase编号: 505448
• 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(Cc2cc(F)ccc2)CC1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C22H22FN3OS/c23-19-8-4-5-17(13-19)15-26-12-11-25(10-9-21(26)27)16-20-14-24-22(28-20)18-6-2-1-3-7-18/h1-8,13-14H,9-12,15-16H2
• InChIKey: RQWWDRWYIBXYTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(3-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): 1.3747089
• LogD (pH = 7.4): 3.1307933
• Log P: 3.7817006
• 摩尔折射率: 119.9544 cm^3
• 极化性: 42.515232 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: -1.44
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5