propan-2-yl 2-(4-{2-amino-6-oxo-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-8-yl}phenoxy)acetate

• ChemBase编号: 361910
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1ccc(OCC(=O)OC(C)C)cc1
• Canonical SMILES: CC(OC(=O)COc1ccc(cc1)C1CC(=O)NCc2c1sc(n2)N)C
• InChI: InChI=1S/C18H21N3O4S/c1-10(2)25-16(23)9-24-12-5-3-11(4-6-12)13-7-15(22)20-8-14-17(13)26-18(19)21-14/h3-6,10,13H,7-9H2,1-2H3,(H2,19,21)(H,20,22)
• InChIKey: IYZOQVJKEQBYJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-(4-{2-amino-6-oxo-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-8-yl}phenoxy)acetate
• IUPAC传统名: isopropyl 2-(4-{2-amino-6-oxo-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-8-yl}phenoxy)acetate
• 别名: isopropyl [4-(2-amino-6-oxo-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-c]azepin-8-yl)phenoxy]acetate

理论计算性质

JChem

• Acid pKa: 13.570954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5961789
• LogD (pH = 7.4): 1.6117609
• Log P: 1.6119639
• 摩尔折射率: 97.089 cm^3
• 极化性: 37.394398 Å^3
• 极化表面积: 103.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.83
• 极化表面积: 103.54 Å^2
• 可自由旋转的化学键: 6