2-amino-8-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 662346
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1c(OCC(=C)C)c(OC)ccc1
• Canonical SMILES: COc1cccc(c1OCC(=C)C)C1CC(=O)NCc2c1sc(n2)N
• InChI: InChI=1S/C18H21N3O3S/c1-10(2)9-24-16-11(5-4-6-14(16)23-3)12-7-15(22)20-8-13-17(12)25-18(19)21-13/h4-6,12H,1,7-9H2,2-3H3,(H2,19,21)(H,20,22)
• InChIKey: GAWCHMMLYFLUAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]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: 13.690047
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0158908
• LogD (pH = 7.4): 2.031441
• Log P: 2.0316434
• 摩尔折射率: 96.9758 cm^3
• 极化性: 37.019325 Å^3
• 极化表面积: 86.47 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: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.57
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 5