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

• ChemBase编号: 393380
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1c(OCc2ccccc2)cccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccccc1OCc1ccccc1)sc(n2)N
• InChI: InChI=1S/C20H19N3O2S/c21-20-23-16-11-22-18(24)10-15(19(16)26-20)14-8-4-5-9-17(14)25-12-13-6-2-1-3-7-13/h1-9,15H,10-12H2,(H2,21,23)(H,22,24)
• InChIKey: YUPLYTFVJSIUDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.35

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.656395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9234235
• LogD (pH = 7.4): 2.9389741
• Log P: 2.9391766
• 摩尔折射率: 101.6805 cm^3
• 极化性: 38.779343 Å^3
• 极化表面积: 77.24 Å^2