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

• ChemBase编号: 763617
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c12sc(nc1CNC(=O)CC2c1c2c(nccc2)c(cc1)C)N(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(c3c1cccn3)C)sc(n2)N(C)C
• InChI: InChI=1S/C19H20N4OS/c1-11-6-7-12(13-5-4-8-20-17(11)13)14-9-16(24)21-10-15-18(14)25-19(22-15)23(2)3/h4-8,14H,9-10H2,1-3H3,(H,21,24)
• InChIKey: WMKFWEKQGQTLNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-(8-methylquinolin-5-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-(dimethylamino)-8-(8-methylquinolin-5-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-(dimethylamino)-8-(8-methylquinolin-5-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: 13.962123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9579644
• LogD (pH = 7.4): 2.98013
• Log P: 2.9804206
• 摩尔折射率: 99.2954 cm^3
• 极化性: 38.72692 Å^3
• 极化表面积: 58.12 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: 1.85
• LOG S: -3.35
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2