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

• ChemBase编号: 669513
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1cc(OCc2c(C)cccc2)ccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc(c1)OCc1ccccc1C)sc(n2)N
• InChI: InChI=1S/C21H21N3O2S/c1-13-5-2-3-6-15(13)12-26-16-8-4-7-14(9-16)17-10-19(25)23-11-18-20(17)27-21(22)24-18/h2-9,17H,10-12H2,1H3,(H2,22,24)(H,23,25)
• InChIKey: ONFVYYQALUUREW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-{3-[(2-methylphenyl)methoxy]phenyl}-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-{3-[(2-methylphenyl)methoxy]phenyl}-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-{3-[(2-methylbenzyl)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: 13.55706
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4368136
• LogD (pH = 7.4): 3.452395
• Log P: 3.4525979
• 摩尔折射率: 106.7217 cm^3
• 极化性: 40.542416 Å^3
• 极化表面积: 77.24 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: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.17
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 4