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

• ChemBase编号: 843018
• 分子式: C20H17N3OS
• 平均质量: 347.43348
• 单一同位素质量: 347.10923318
• SMILES: c1(C2c3c(nc4n3cccc4)CNC(=O)C2)sc2c(c1C)cccc2
• Canonical SMILES: O=C1NCc2c(C(C1)c1sc3c(c1C)cccc3)n1c(n2)cccc1
• InChI: InChI=1S/C20H17N3OS/c1-12-13-6-2-3-7-16(13)25-20(12)14-10-18(24)21-11-15-19(14)23-9-5-4-8-17(23)22-15/h2-9,14H,10-11H2,1H3,(H,21,24)
• InChIKey: CFCXXPISYHUEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(3-methyl-1-benzothiophen-2-yl)-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-methyl-1-benzothiophen-2-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(3-methyl-1-benzothien-2-yl)-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: 14.225025
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5243852
• LogD (pH = 7.4): 2.8690329
• Log P: 2.876055
• 摩尔折射率: 99.415 cm^3
• 极化性: 38.64431 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: 2.91
• LOG S: -5.33
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 1