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

• ChemBase编号: 760072
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1cc(OCC)ccc1)N(C)C
• Canonical SMILES: CCOc1cccc(c1)C1CC(=O)NCc2c1sc(n2)N(C)C
• InChI: InChI=1S/C17H21N3O2S/c1-4-22-12-7-5-6-11(8-12)13-9-15(21)18-10-14-16(13)23-17(19-14)20(2)3/h5-8,13H,4,9-10H2,1-3H3,(H,18,21)
• InChIKey: ANWBOZPYFJGGRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.826988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.508275
• LogD (pH = 7.4): 2.5084784
• Log P: 2.5084813
• 摩尔折射率: 91.5447 cm^3
• 极化性: 34.72783 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.25
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4