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

• ChemBase编号: 372507
• 分子式: C18H20FN3O3S
• 平均质量: 377.4331032
• 单一同位素质量: 377.12094074
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1c(c(OC)ccc1)F)N1CCOCC1
• Canonical SMILES: COc1cccc(c1F)C1CC(=O)NCc2c1sc(n2)N1CCOCC1
• InChI: InChI=1S/C18H20FN3O3S/c1-24-14-4-2-3-11(16(14)19)12-9-15(23)20-10-13-17(12)26-18(21-13)22-5-7-25-8-6-22/h2-4,12H,5-10H2,1H3,(H,20,23)
• InChIKey: WSZDZQDITBMCLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.062283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0756972
• LogD (pH = 7.4): 2.0758717
• Log P: 2.0758748
• 摩尔折射率: 96.087 cm^3
• 极化性: 36.30212 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.91
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3