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

• ChemBase编号: 709670
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1c(=O)[nH]c2c(c1)cccc2)N1CCCC1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc3ccccc3[nH]c1=O)sc(n2)N1CCCC1
• InChI: InChI=1S/C20H20N4O2S/c25-17-10-13(14-9-12-5-1-2-6-15(12)22-19(14)26)18-16(11-21-17)23-20(27-18)24-7-3-4-8-24/h1-2,5-6,9,13H,3-4,7-8,10-11H2,(H,21,25)(H,22,26)
• InChIKey: NLVQLZCRHPPQQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-oxo-2-(pyrrolidin-1-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-8-yl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[6-oxo-2-(pyrrolidin-1-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-8-yl]-1H-quinolin-2-one
• 别名: 8-(2-oxo-1,2-dihydroquinolin-3-yl)-2-pyrrolidin-1-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: 13.380747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2209797
• LogD (pH = 7.4): 2.221165
• Log P: 2.2211676
• 摩尔折射率: 106.411 cm^3
• 极化性: 39.159466 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 0.77
• LOG S: -2.63
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2