14-(3-chloro-5-fluoro-4-methoxyphenyl)-6-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 747720
• 分子式: C19H17ClFN3O2
• 平均质量: 373.8085832
• 单一同位素质量: 373.0993327
• SMILES: n12c(nc3c1C(c1cc(c(c(c1)Cl)OC)F)CC(=O)NC3)c(ccc2)C
• Canonical SMILES: COc1c(F)cc(cc1Cl)C1CC(=O)NCc2c1n1cccc(c1n2)C
• InChI: InChI=1S/C19H17ClFN3O2/c1-10-4-3-5-24-17-12(8-16(25)22-9-15(17)23-19(10)24)11-6-13(20)18(26-2)14(21)7-11/h3-7,12H,8-9H2,1-2H3,(H,22,25)
• InChIKey: YTMUQGTXCTUWAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(3-chloro-5-fluoro-4-methoxyphenyl)-6-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-chloro-5-fluoro-4-methoxyphenyl)-6-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(3-chloro-5-fluoro-4-methoxyphenyl)-10-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: 12.639465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9541972
• LogD (pH = 7.4): 2.4440763
• Log P: 2.4566662
• 摩尔折射率: 97.72 cm^3
• 极化性: 36.613766 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: 2.46
• LOG S: -4.03
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2