2-amino-8-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 446820
• 分子式: C19H15N3O2S
• 平均质量: 349.4063
• 单一同位素质量: 349.08849774
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1c2oc3c(c2ccc1)cccc3
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc3c1oc1c3cccc1)sc(n2)N
• InChI: InChI=1S/C19H15N3O2S/c20-19-22-14-9-21-16(23)8-13(18(14)25-19)12-6-3-5-11-10-4-1-2-7-15(10)24-17(11)12/h1-7,13H,8-9H2,(H2,20,22)(H,21,23)
• InChIKey: IADFYVLWVWRWKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-dibenzo[b,d]furan-4-yl-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

理论计算性质

JChem

• Acid pKa: 13.878866
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5346231
• LogD (pH = 7.4): 2.5501738
• Log P: 2.550376
• 摩尔折射率: 95.7735 cm^3
• 极化性: 38.56247 Å^3
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -4.9
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 1