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

• ChemBase编号: 388452
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1c(c2oc(cc2)C)cccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccccc1c1ccc(o1)C)n1c(n2)ccc(c1)C
• InChI: InChI=1S/C23H21N3O2/c1-14-7-10-21-25-19-12-24-22(27)11-18(23(19)26(21)13-14)16-5-3-4-6-17(16)20-9-8-15(2)28-20/h3-10,13,18H,11-12H2,1-2H3,(H,24,27)
• InChIKey: DACUAGMRLFBPFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-14-[2-(5-methylfuran-2-yl)phenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 4-methyl-14-[2-(5-methylfuran-2-yl)phenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 8-methyl-5-[2-(5-methyl-2-furyl)phenyl]-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: 14.04124
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2424855
• LogD (pH = 7.4): 2.7607002
• Log P: 2.774624
• 摩尔折射率: 108.9124 cm^3
• 极化性: 42.071598 Å^3
• 极化表面积: 59.54 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: 3.4
• LOG S: -4.81
• 极化表面积: 59.54 Å^2
• 可自由旋转的化学键: 2