14-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 647454
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c12C(c3n(c4ccc(cc4)OC)ccn3)CC(=O)NCc1nc1n2cccc1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C21H19N5O2/c1-28-15-7-5-14(6-8-15)25-11-9-22-21(25)16-12-19(27)23-13-17-20(16)26-10-3-2-4-18(26)24-17/h2-11,16H,12-13H2,1H3,(H,23,27)
• InChIKey: BYZCAPZQLYPSSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[1-(4-methoxyphenyl)-1H-imidazol-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-[1-(4-methoxyphenyl)imidazol-2-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-[1-(4-methoxyphenyl)-1H-imidazol-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: 13.781046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40907472
• LogD (pH = 7.4): 1.14256
• Log P: 1.1591941
• 摩尔折射率: 114.9803 cm^3
• 极化性: 40.317154 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.76
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 3