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

• ChemBase编号: 616140
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1cc(C(=O)OC)ccc1)N1CCCC1
• Canonical SMILES: COC(=O)c1cccc(c1)C1CC(=O)NCc2c1sc(n2)N1CCCC1
• InChI: InChI=1S/C19H21N3O3S/c1-25-18(24)13-6-4-5-12(9-13)14-10-16(23)20-11-15-17(14)26-19(21-15)22-7-2-3-8-22/h4-6,9,14H,2-3,7-8,10-11H2,1H3,(H,20,23)
• InChIKey: BVENQIDBAOXQNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.61943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7184303
• LogD (pH = 7.4): 2.7186165
• Log P: 2.7186189
• 摩尔折射率: 99.8992 cm^3
• 极化性: 37.77084 Å^3
• 极化表面积: 71.53 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: 2.07
• LOG S: -3.67
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4