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

• ChemBase编号: 852753
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1cc(c(cc1)OC)COC)N(C)C
• Canonical SMILES: COCc1cc(ccc1OC)C1CC(=O)NCc2c1sc(n2)N(C)C
• InChI: InChI=1S/C18H23N3O3S/c1-21(2)18-20-14-9-19-16(22)8-13(17(14)25-18)11-5-6-15(24-4)12(7-11)10-23-3/h5-7,13H,8-10H2,1-4H3,(H,19,22)
• InChIKey: WBACDZXTKMLQPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-[4-methoxy-3-(methoxymethyl)phenyl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-(dimethylamino)-8-[4-methoxy-3-(methoxymethyl)phenyl]-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-(dimethylamino)-8-[4-methoxy-3-(methoxymethyl)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: 13.769376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0272439
• LogD (pH = 7.4): 2.0274472
• Log P: 2.02745
• 摩尔折射率: 98.3632 cm^3
• 极化性: 37.27426 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.48
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5