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

• ChemBase编号: 509128
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1cnc(nc1)COC)N1CCOCC1
• Canonical SMILES: COCc1ncc(cn1)C1CC(=O)NCc2c1sc(n2)N1CCOCC1
• InChI: InChI=1S/C17H21N5O3S/c1-24-10-14-18-7-11(8-19-14)12-6-15(23)20-9-13-16(12)26-17(21-13)22-2-4-25-5-3-22/h7-8,12H,2-6,9-10H2,1H3,(H,20,23)
• InChIKey: SQMRYEBVDBNIJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(methoxymethyl)pyrimidin-5-yl]-2-(morpholin-4-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 8-[2-(methoxymethyl)pyrimidin-5-yl]-2-(morpholin-4-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 8-[2-(methoxymethyl)pyrimidin-5-yl]-2-morpholin-4-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: 13.262748
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5721384
• LogD (pH = 7.4): 0.57231617
• Log P: 0.572319
• 摩尔折射率: 97.1495 cm^3
• 极化性: 36.694756 Å^3
• 极化表面积: 89.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.56
• LOG S: -1.92
• 极化表面积: 89.47 Å^2
• 可自由旋转的化学键: 4