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

• ChemBase编号: 848137
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C1CC(=O)NCc2c1n1cc(C)ccc1n2
• InChI: InChI=1S/C20H21N3O2/c1-12-4-7-18-22-16-10-21-19(24)9-15(20(16)23(18)11-12)14-5-6-17(25-3)13(2)8-14/h4-8,11,15H,9-10H2,1-3H3,(H,21,24)
• InChIKey: LEQUNQAAHYEPIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(4-methoxy-3-methylphenyl)-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-methoxy-3-methylphenyl)-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-methoxy-3-methylphenyl)-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: 14.089591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.691057
• LogD (pH = 7.4): 2.20941
• Log P: 2.223341
• 摩尔折射率: 97.74 cm^3
• 极化性: 36.76169 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.65
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2