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

• ChemBase编号: 745484
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c12sc(nc1CNC(=O)CC2c1cc(c(cc1C)C)C)N(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc(C)c(cc1C)C)sc(n2)N(C)C
• InChI: InChI=1S/C18H23N3OS/c1-10-6-12(3)13(7-11(10)2)14-8-16(22)19-9-15-17(14)23-18(20-15)21(4)5/h6-7,14H,8-9H2,1-5H3,(H,19,22)
• InChIKey: LLNDFUISXXJZOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.170599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8494027
• LogD (pH = 7.4): 3.849606
• Log P: 3.8496087
• 摩尔折射率: 95.4565 cm^3
• 极化性: 35.646393 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: 2.86
• LOG S: -4.05
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2