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

• ChemBase编号: 664527
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1ccc(cc1)OCCn1cncc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1)OCCn1cncc1)sc(n2)N
• InChI: InChI=1S/C18H19N5O2S/c19-18-22-15-10-21-16(24)9-14(17(15)26-18)12-1-3-13(4-2-12)25-8-7-23-6-5-20-11-23/h1-6,11,14H,7-10H2,(H2,19,22)(H,21,24)
• InChIKey: BSXOCBGMWOIIIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-{4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-{4-[2-(imidazol-1-yl)ethoxy]phenyl}-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-{4-[2-(1H-imidazol-1-yl)ethoxy]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: 13.540998
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5750636
• LogD (pH = 7.4): 1.0550897
• Log P: 1.1216304
• 摩尔折射率: 99.0084 cm^3
• 极化性: 37.40084 Å^3
• 极化表面积: 95.06 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: 0.06
• LOG S: -3.26
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 5