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

• ChemBase编号: 371435
• 分子式: C19H17Cl2N3O
• 平均质量: 374.26378
• 单一同位素质量: 373.07486754
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1cc(c(c(c1)Cl)C)Cl
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc(Cl)c(c(c1)Cl)C)n1c(n2)ccc(c1)C
• InChI: InChI=1S/C19H17Cl2N3O/c1-10-3-4-17-23-16-8-22-18(25)7-13(19(16)24(17)9-10)12-5-14(20)11(2)15(21)6-12/h3-6,9,13H,7-8H2,1-2H3,(H,22,25)
• InChIKey: GHFJGDKYWZUAJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(3,5-dichloro-4-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-(3,5-dichloro-4-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-(3,5-dichloro-4-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: 12.8030615
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0568194
• LogD (pH = 7.4): 3.5751426
• Log P: 3.5891016
• 摩尔折射率: 100.8864 cm^3
• 极化性: 37.998447 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.22
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 1