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

• ChemBase编号: 818435
• 分子式: C16H19N3O3S2
• 平均质量: 365.47036
• 单一同位素质量: 365.08678348
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1ccc(S(=O)(=O)C)cc1)N(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1)S(=O)(=O)C)sc(n2)N(C)C
• InChI: InChI=1S/C16H19N3O3S2/c1-19(2)16-18-13-9-17-14(20)8-12(15(13)23-16)10-4-6-11(7-5-10)24(3,21)22/h4-7,12H,8-9H2,1-3H3,(H,17,20)
• InChIKey: XHRWARBNRSBQHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.314619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.149447
• LogD (pH = 7.4): 1.14965
• Log P: 1.1496531
• 摩尔折射率: 94.3365 cm^3
• 极化性: 36.396645 Å^3
• 极化表面积: 79.37 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: 4
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.02
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3