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

• ChemBase编号: 505928
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c12sc(nc1CNC(=O)CC2c1c(cc(cc1)OC)O)N(C)C
• Canonical SMILES: COc1ccc(c(c1)O)C1CC(=O)NCc2c1sc(n2)N(C)C
• InChI: InChI=1S/C16H19N3O3S/c1-19(2)16-18-12-8-17-14(21)7-11(15(12)23-16)10-5-4-9(22-3)6-13(10)20/h4-6,11,20H,7-8H2,1-3H3,(H,17,21)
• InChIKey: KUYAPZAZHSZIBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.243107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8478242
• LogD (pH = 7.4): 1.8419565
• Log P: 1.8481079
• 摩尔折射率: 88.777 cm^3
• 极化性: 33.529278 Å^3
• 极化表面积: 74.69 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: 2
• Log P: 0.7
• LOG S: -1.65
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3