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

• ChemBase编号: 652591
• 分子式: C17H20ClN3O2S
• 平均质量: 365.8776
• 单一同位素质量: 365.09647558
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1cc(c(cc1)OCC)Cl)N(C)C
• Canonical SMILES: CCOc1ccc(cc1Cl)C1CC(=O)NCc2c1sc(n2)N(C)C
• InChI: InChI=1S/C17H20ClN3O2S/c1-4-23-14-6-5-10(7-12(14)18)11-8-15(22)19-9-13-16(11)24-17(20-13)21(2)3/h5-7,11H,4,8-9H2,1-3H3,(H,19,22)
• InChIKey: XQQCJHYZRLBDTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-chloro-4-ethoxyphenyl)-2-(dimethylamino)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 8-(3-chloro-4-ethoxyphenyl)-2-(dimethylamino)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 8-(3-chloro-4-ethoxyphenyl)-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: 12.988751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1123197
• LogD (pH = 7.4): 3.1125224
• Log P: 3.112526
• 摩尔折射率: 96.3495 cm^3
• 极化性: 36.65176 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: 2.54
• LOG S: -4.03
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4