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

• ChemBase编号: 666966
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3CCCCCCC
• Canonical SMILES: CCCCCCCC1CC(=O)NCc2c1n1cc(C)ccc1n2
• InChI: InChI=1S/C19H27N3O/c1-3-4-5-6-7-8-15-11-18(23)20-12-16-19(15)22-13-14(2)9-10-17(22)21-16/h9-10,13,15H,3-8,11-12H2,1-2H3,(H,20,23)
• InChIKey: MCNREIDYZKYKLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-heptyl-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-heptyl-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-heptyl-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: 14.339207
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8370075
• LogD (pH = 7.4): 3.3856666
• Log P: 3.4011989
• 摩尔折射率: 93.7466 cm^3
• 极化性: 35.781113 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.76
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 6