14-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 458715
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1cc(c(cc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)C1CC(=O)NCc2c1n1cc(C)ccc1n2
• InChI: InChI=1S/C21H23N3O3/c1-3-27-18-6-5-14(8-15(18)12-25)16-9-20(26)22-10-17-21(16)24-11-13(2)4-7-19(24)23-17/h4-8,11,16,25H,3,9-10,12H2,1-2H3,(H,22,26)
• InChIKey: ZUCKYJXVZQFYDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methyl-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-ethoxy-3-(hydroxymethyl)phenyl]-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-[4-ethoxy-3-(hydroxymethyl)phenyl]-8-methyl-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: 13.795723
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7670936
• LogD (pH = 7.4): 1.2854457
• Log P: 1.2993778
• 摩尔折射率: 104.2633 cm^3
• 极化性: 39.29687 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.66
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4