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

• ChemBase编号: 645960
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1cc(Oc2ccccc2)ccc1)N(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc(c1)Oc1ccccc1)sc(n2)N(C)C
• InChI: InChI=1S/C21H21N3O2S/c1-24(2)21-23-18-13-22-19(25)12-17(20(18)27-21)14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-11,17H,12-13H2,1-2H3,(H,22,25)
• InChIKey: WPTKXGAJZWOSHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.584927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8094256
• LogD (pH = 7.4): 3.809629
• Log P: 3.8096318
• 摩尔折射率: 106.5737 cm^3
• 极化性: 40.67972 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: 3.56
• LOG S: -5.01
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4