2-amino-8-(2-ethylphenyl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 775159
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1C1CC(=O)NCc2c1sc(n2)N
• InChI: InChI=1S/C15H17N3OS/c1-2-9-5-3-4-6-10(9)11-7-13(19)17-8-12-14(11)20-15(16)18-12/h3-6,11H,2,7-8H2,1H3,(H2,16,18)(H,17,19)
• InChIKey: PNKMHCGIRZLCDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-(2-ethylphenyl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-(2-ethylphenyl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-(2-ethylphenyl)-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

理论计算性质

JChem

• Acid pKa: 13.958484
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3145833
• LogD (pH = 7.4): 2.330162
• Log P: 2.3303647
• 摩尔折射率: 80.2469 cm^3
• 极化性: 30.282223 Å^3
• 极化表面积: 68.01 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: 2
• Log P: 1.43
• LOG S: -2.52
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2