2-amino-8-[4-ethoxy-3-(hydroxymethyl)phenyl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 850912
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1cc(c(cc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)C1CC(=O)NCc2c1sc(n2)N
• InChI: InChI=1S/C16H19N3O3S/c1-2-22-13-4-3-9(5-10(13)8-20)11-6-14(21)18-7-12-15(11)23-16(17)19-12/h3-5,11,20H,2,6-8H2,1H3,(H2,17,19)(H,18,21)
• InChIKey: VCEHHAPWZFQIIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.477403
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.78837675
• LogD (pH = 7.4): 0.80395865
• Log P: 0.80416167
• 摩尔折射率: 88.6324 cm^3
• 极化性: 33.5377 Å^3
• 极化表面积: 97.47 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: 3
• Log P: -0.54
• LOG S: -2.48
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 4