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

• ChemBase编号: 704016
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c12sc(nc1CNC(=O)CC2c1cc(ccc1OC)C(C)C)N(C)C
• Canonical SMILES: COc1ccc(cc1C1CC(=O)NCc2c1sc(n2)N(C)C)C(C)C
• InChI: InChI=1S/C19H25N3O2S/c1-11(2)12-6-7-16(24-5)13(8-12)14-9-17(23)20-10-15-18(14)25-19(21-15)22(3)4/h6-8,11,14H,9-10H2,1-5H3,(H,20,23)
• InChIKey: LLWGFQPAEWORCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.954459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3964767
• LogD (pH = 7.4): 3.3966796
• Log P: 3.3966825
• 摩尔折射率: 100.9869 cm^3
• 极化性: 38.32477 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: 2.41
• LOG S: -3.88
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4