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

• ChemBase编号: 698514
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1cc(c(cc1)C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(c(c1)C)C)sc(n2)N
• InChI: InChI=1S/C15H17N3OS/c1-8-3-4-10(5-9(8)2)11-6-13(19)17-7-12-14(11)20-15(16)18-12/h3-5,11H,6-7H2,1-2H3,(H2,16,18)(H,17,19)
• InChIKey: LMJIQAVAFWSKKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.986937
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3834326
• LogD (pH = 7.4): 2.3990147
• Log P: 2.3992176
• 摩尔折射率: 80.6871 cm^3
• 极化性: 30.206799 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.49
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 1