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

• ChemBase编号: 741241
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1c(nccc1)OC)N1CCCC1
• Canonical SMILES: COc1ncccc1C1CC(=O)NCc2c1sc(n2)N1CCCC1
• InChI: InChI=1S/C17H20N4O2S/c1-23-16-11(5-4-6-18-16)12-9-14(22)19-10-13-15(12)24-17(20-13)21-7-2-3-8-21/h4-6,12H,2-3,7-10H2,1H3,(H,19,22)
• InChIKey: PQPFURMECUCIBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methoxypyridin-3-yl)-2-(pyrrolidin-1-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 8-(2-methoxypyridin-3-yl)-2-(pyrrolidin-1-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 8-(2-methoxypyridin-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: 13.532097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9333384
• LogD (pH = 7.4): 1.934244
• Log P: 1.9342558
• 摩尔折射率: 92.4937 cm^3
• 极化性: 34.97544 Å^3
• 极化表面积: 67.35 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: 1.02
• LOG S: -2.58
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3