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

• ChemBase编号: 505209
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1cc(c(cc1)OCC=C(C)C)OC
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)C1CC(=O)NCc2c1sc(n2)N
• InChI: InChI=1S/C19H23N3O3S/c1-11(2)6-7-25-15-5-4-12(8-16(15)24-3)13-9-17(23)21-10-14-18(13)26-19(20)22-14/h4-6,8,13H,7,9-10H2,1-3H3,(H2,20,22)(H,21,23)
• InChIKey: QFFVETCHQQZXSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-{3-methoxy-4-[(3-methylbut-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-4-[(3-methylbut-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-4-[(3-methylbut-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: 13.469459
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.402494
• LogD (pH = 7.4): 2.4180753
• Log P: 2.4182782
• 摩尔折射率: 102.6493 cm^3
• 极化性: 38.85445 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: 1.81
• LOG S: -3.47
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 5