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

• ChemBase编号: 439919
• 分子式: C22H22FN3OS
• 平均质量: 395.4929832
• 单一同位素质量: 395.14676156
• SMILES: n1c(csc1CN1CCC(=O)N(Cc2c(F)cccc2)CC1)c1ccccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1F)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C22H22FN3OS/c23-19-9-5-4-8-18(19)14-26-13-12-25(11-10-22(26)27)15-21-24-20(16-28-21)17-6-2-1-3-7-17/h1-9,16H,10-15H2
• InChIKey: XOECHGUJKGGDMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(2-fluorobenzyl)-1-[(4-phenyl-1,3-thiazol-2-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): 2.1011806
• LogD (pH = 7.4): 3.545824
• Log P: 3.7307332
• 摩尔折射率: 109.1599 cm^3
• 极化性: 43.18539 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: -1.08
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5