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

• ChemBase编号: 628439
• 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)CC2c1nc(ccc1O)C)N1CCCC1
• Canonical SMILES: O=C1NCc2c(C(C1)c1nc(C)ccc1O)sc(n2)N1CCCC1
• InChI: InChI=1S/C17H20N4O2S/c1-10-4-5-13(22)15(19-10)11-8-14(23)18-9-12-16(11)24-17(20-12)21-6-2-3-7-21/h4-5,11,22H,2-3,6-9H2,1H3,(H,18,23)
• InChIKey: JDOUVMHZAAZSTH-UHFFFAOYSA-N

名称和登记号

名称

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

• 极化性: 34.829975 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 8.896791
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3796693
• LogD (pH = 7.4): 1.4406973
• Log P: 1.4551575
• 摩尔折射率: 91.8145 cm^3

Provided by Chembridge

• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.73