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

• ChemBase编号: 341735
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)C1CC(=O)NCc2c1n1cc(C)ccc1n2
• InChI: InChI=1S/C22H25N3O2/c1-3-4-11-27-17-8-6-16(7-9-17)18-12-21(26)23-13-19-22(18)25-14-15(2)5-10-20(25)24-19/h5-10,14,18H,3-4,11-13H2,1-2H3,(H,23,26)
• InChIKey: SVADIGUVOAUSOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(4-butoxyphenyl)-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-butoxyphenyl)-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-butoxyphenyl)-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: 13.92257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5015335
• LogD (pH = 7.4): 3.0198867
• Log P: 3.0338187
• 摩尔折射率: 106.5724 cm^3
• 极化性: 40.522335 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.78
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5