6-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-imidazol-1-yl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 373653
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: c1(c2n(c3cc4NC(=O)COc4cc3)ccn2)nc2c(s1)CCCC2
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)n1ccnc1c1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H16N4O2S/c23-16-10-24-14-6-5-11(9-13(14)20-16)22-8-7-19-17(22)18-21-12-3-1-2-4-15(12)25-18/h5-9H,1-4,10H2,(H,20,23)
• InChIKey: VHSNYGDABDEFTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-imidazol-1-yl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazol-1-yl]-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 6-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-imidazol-1-yl]-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.524473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0152438
• LogD (pH = 7.4): 3.0371761
• Log P: 3.0374959
• 摩尔折射率: 126.0454 cm^3
• 极化性: 36.120243 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.62
• LOG S: -5.71
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 2