2-(morpholin-4-yl)-8-(2,4,5-trifluorophenyl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 721145
• 分子式: C17H16F3N3O2S
• 平均质量: 383.3880496
• 单一同位素质量: 383.09153243
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1c(cc(c(c1)F)F)F)N1CCOCC1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc(F)c(cc1F)F)sc(n2)N1CCOCC1
• InChI: InChI=1S/C17H16F3N3O2S/c18-11-7-13(20)12(19)5-9(11)10-6-15(24)21-8-14-16(10)26-17(22-14)23-1-3-25-4-2-23/h5,7,10H,1-4,6,8H2,(H,21,24)
• InChIKey: HFOGFMJXSQJERL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-8-(2,4,5-trifluorophenyl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-(morpholin-4-yl)-8-(2,4,5-trifluorophenyl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-morpholin-4-yl-8-(2,4,5-trifluorophenyl)-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

理论计算性质

JChem

• Acid pKa: 11.890353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5187721
• LogD (pH = 7.4): 2.5189352
• Log P: 2.51895
• 摩尔折射率: 90.0566 cm^3
• 极化性: 33.330513 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.26
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2