14-(2,4-diethoxy-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: 362273
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1c(c(c(cc1)OCC)C)OCC
• Canonical SMILES: CCOc1c(C)c(OCC)ccc1C1CC(=O)NCc2c1n1cc(C)ccc1n2
• InChI: InChI=1S/C23H27N3O3/c1-5-28-19-9-8-16(23(15(19)4)29-6-2)17-11-21(27)24-12-18-22(17)26-13-14(3)7-10-20(26)25-18/h7-10,13,17H,5-6,11-12H2,1-4H3,(H,24,27)
• InChIKey: CMSXOMXCTBFKHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(2,4-diethoxy-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-(2,4-diethoxy-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-(2,4-diethoxy-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: 13.926773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2476091
• LogD (pH = 7.4): 2.7653832
• Log P: 2.7792857
• 摩尔折射率: 113.7004 cm^3
• 极化性: 42.96454 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.71
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5