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

• ChemBase编号: 781825
• 分子式: C17H17Cl2N3OS
• 平均质量: 382.30738
• 单一同位素质量: 381.04693854
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1c(ccc(c1)Cl)Cl)N1CCCC1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc(Cl)ccc1Cl)sc(n2)N1CCCC1
• InChI: InChI=1S/C17H17Cl2N3OS/c18-10-3-4-13(19)11(7-10)12-8-15(23)20-9-14-16(12)24-17(21-14)22-5-1-2-6-22/h3-4,7,12H,1-2,5-6,8-9H2,(H,20,23)
• InChIKey: WEFHPNKIKUCAAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,5-dichlorophenyl)-2-(pyrrolidin-1-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 8-(2,5-dichlorophenyl)-2-(pyrrolidin-1-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 8-(2,5-dichlorophenyl)-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: 12.544726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.923043
• LogD (pH = 7.4): 3.923226
• Log P: 3.9232314
• 摩尔折射率: 97.4835 cm^3
• 极化性: 37.12298 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.0
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2