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

• ChemBase编号: 462138
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1c(OCCC)cccc1)N1CCCC1
• Canonical SMILES: CCCOc1ccccc1C1CC(=O)NCc2c1sc(n2)N1CCCC1
• InChI: InChI=1S/C20H25N3O2S/c1-2-11-25-17-8-4-3-7-14(17)15-12-18(24)21-13-16-19(15)26-20(22-16)23-9-5-6-10-23/h3-4,7-8,15H,2,5-6,9-13H2,1H3,(H,21,24)
• InChIKey: FELQIZFZEVJKMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-propoxyphenyl)-2-(pyrrolidin-1-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 8-(2-propoxyphenyl)-2-(pyrrolidin-1-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 8-(2-propoxyphenyl)-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: 13.913486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4366128
• LogD (pH = 7.4): 3.4367986
• Log P: 3.4368012
• 摩尔折射率: 103.6097 cm^3
• 极化性: 39.517635 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.19
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5