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

• ChemBase编号: 386851
• 分子式: C16H18FN3OS
• 平均质量: 319.3970232
• 单一同位素质量: 319.11546143
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1cc(c(cc1)F)C)N(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(c(c1)C)F)sc(n2)N(C)C
• InChI: InChI=1S/C16H18FN3OS/c1-9-6-10(4-5-12(9)17)11-7-14(21)18-8-13-15(11)22-16(19-13)20(2)3/h4-6,11H,7-8H2,1-3H3,(H,18,21)
• InChIKey: GARJZGYTECSMQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.251809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9652617
• LogD (pH = 7.4): 2.9654648
• Log P: 2.965468
• 摩尔折射率: 85.5905 cm^3
• 极化性: 31.828033 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.33
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2