(5E)-2-methyl-5-(phenylmethylidene)-11-(pyridin-3-ylmethyl)-4,13-dioxa-11-azatricyclo[7.4.0.03,7]trideca-1,3(7),8-trien-6-one

• ChemBase编号: 220742
• 分子式: C24H20N2O3
• 平均质量: 384.4272
• 单一同位素质量: 384.14739251
• SMILES: c12c(O/C(=C/c3ccccc3)/C1=O)c(c1c(c2)CN(CO1)Cc1cnccc1)C
• Canonical SMILES: Cc1c2OCN(Cc2cc2c1O/C(=C/c1ccccc1)/C2=O)Cc1cccnc1
• InChI: InChI=1S/C24H20N2O3/c1-16-23-19(14-26(15-28-23)13-18-8-5-9-25-12-18)11-20-22(27)21(29-24(16)20)10-17-6-3-2-4-7-17/h2-12H,13-15H2,1H3/b21-10+
• InChIKey: PFVJOXVULCULMU-UFFVCSGVSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-2-methyl-5-(phenylmethylidene)-11-(pyridin-3-ylmethyl)-4,13-dioxa-11-azatricyclo[7.4.0.0^3,^7]trideca-1,3(7),8-trien-6-one
• IUPAC传统名: (5E)-2-methyl-5-(phenylmethylidene)-11-(pyridin-3-ylmethyl)-4,13-dioxa-11-azatricyclo[7.4.0.0^3,^7]trideca-1,3(7),8-trien-6-one

登记号

• PubChem SID: 164276652
• PubChem CID: 42506787

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9339216
• LogD (pH = 7.4): 3.9446592
• Log P: 3.944798
• 摩尔折射率: 112.3896 cm^3
• 极化性: 42.72664 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds