14-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 834559
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c12C(c3nc4c(s3)CCCC4)CC(=O)NCc1nc1n2cccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1nc3c(s1)CCCC3)n1c(n2)cccc1
• InChI: InChI=1S/C18H18N4OS/c23-16-9-11(18-21-12-5-1-2-6-14(12)24-18)17-13(10-19-16)20-15-7-3-4-8-22(15)17/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,19,23)
• InChIKey: IRRALMJWFATXLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 13.784366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3272792
• LogD (pH = 7.4): 1.6643211
• Log P: 1.6711032
• 摩尔折射率: 92.7736 cm^3
• 极化性: 34.98711 Å^3
• 极化表面积: 59.29 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: 1
• Log P: 1.34
• LOG S: -2.81
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 1