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

• ChemBase编号: 769751
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c12sc(nc1CNC(=O)CC2c1c(CC)cccc1)N(C)C
• Canonical SMILES: CCc1ccccc1C1CC(=O)NCc2c1sc(n2)N(C)C
• InChI: InChI=1S/C17H21N3OS/c1-4-11-7-5-6-8-12(11)13-9-15(21)18-10-14-16(13)22-17(19-14)20(2)3/h5-8,13H,4,9-10H2,1-3H3,(H,18,21)
• InChIKey: JHWKXKFWGZGNPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-(2-ethylphenyl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-(dimethylamino)-8-(2-ethylphenyl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-(dimethylamino)-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: 14.069412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2671285
• LogD (pH = 7.4): 3.2673318
• Log P: 3.2673347
• 摩尔折射率: 89.9751 cm^3
• 极化性: 33.959675 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.59
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3