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

• ChemBase编号: 728500
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: c12n(c3c(n1)CNC(=O)CC3CC)ccc(c2)C
• Canonical SMILES: CCC1CC(=O)NCc2c1n1ccc(cc1n2)C
• InChI: InChI=1S/C14H17N3O/c1-3-10-7-13(18)15-8-11-14(10)17-5-4-9(2)6-12(17)16-11/h4-6,10H,3,7-8H2,1-2H3,(H,15,18)
• InChIKey: TWJLNPQBXWZKJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-ethyl-5-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-ethyl-5-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-ethyl-9-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: 14.253577
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7792862
• LogD (pH = 7.4): 1.1698215
• Log P: 1.1783556
• 摩尔折射率: 70.7416 cm^3
• 极化性: 26.572208 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: 1.19
• LOG S: -1.99
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 1