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

• ChemBase编号: 773685
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1c(ccc(c1)OC)OC)N1CCCC1
• Canonical SMILES: COc1ccc(cc1C1CC(=O)NCc2c1sc(n2)N1CCCC1)OC
• InChI: InChI=1S/C19H23N3O3S/c1-24-12-5-6-16(25-2)13(9-12)14-10-17(23)20-11-15-18(14)26-19(21-15)22-7-3-4-8-22/h5-6,9,14H,3-4,7-8,10-11H2,1-2H3,(H,20,23)
• InChIKey: SFWQAWNRIWWKOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,5-dimethoxyphenyl)-2-(pyrrolidin-1-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 8-(2,5-dimethoxyphenyl)-2-(pyrrolidin-1-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 8-(2,5-dimethoxyphenyl)-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: 13.667391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3996112
• LogD (pH = 7.4): 2.399797
• Log P: 2.3997996
• 摩尔折射率: 100.8003 cm^3
• 极化性: 38.379513 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.38
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4