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

• ChemBase编号: 852433
• 分子式: C21H21N3OS
• 平均质量: 363.47594
• 单一同位素质量: 363.14053331
• SMILES: c12sc(nc1CNC(=O)CC2c1c(c2ccccc2)cccc1)N(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccccc1c1ccccc1)sc(n2)N(C)C
• InChI: InChI=1S/C21H21N3OS/c1-24(2)21-23-18-13-22-19(25)12-17(20(18)26-21)16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3,(H,22,25)
• InChIKey: DBHZEOIYJXJQDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.171573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.956364
• LogD (pH = 7.4): 3.9565673
• Log P: 3.95657
• 摩尔折射率: 105.4691 cm^3
• 极化性: 41.307636 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: 3.05
• LOG S: -4.46
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3