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

• ChemBase编号: 856664
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1cc(OCC)ccc1)N1CCCC1
• Canonical SMILES: CCOc1cccc(c1)C1CC(=O)NCc2c1sc(n2)N1CCCC1
• InChI: InChI=1S/C19H23N3O2S/c1-2-24-14-7-5-6-13(10-14)15-11-17(23)20-12-16-18(15)25-19(21-16)22-8-3-4-9-22/h5-7,10,15H,2-4,8-9,11-12H2,1H3,(H,20,23)
• InChIKey: PWCJTHVEIBHOLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.855193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9140902
• LogD (pH = 7.4): 2.9142761
• Log P: 2.9142787
• 摩尔折射率: 99.0857 cm^3
• 极化性: 37.67993 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: 2.55
• LOG S: -3.98
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4