12-(2H-1,3-benzodioxol-5-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

• ChemBase编号: 211803
• 分子式: C25H18N2O3
• 平均质量: 394.42202
• 单一同位素质量: 394.13174245
• SMILES: N12C(c3c(C(C2)c2cc4c(OCO4)cc2)c2c([nH]3)cccc2)c2c(C1=O)cccc2
• Canonical SMILES: O=C1c2ccccc2C2N1CC(c1ccc3c(c1)OCO3)c1c2[nH]c2c1cccc2
• InChI: InChI=1S/C25H18N2O3/c28-25-16-6-2-1-5-15(16)24-23-22(17-7-3-4-8-19(17)26-23)18(12-27(24)25)14-9-10-20-21(11-14)30-13-29-20/h1-11,18,24,26H,12-13H2
• InChIKey: NPLQAJWRJOQYGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-(2H-1,3-benzodioxol-5-yl)-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
• IUPAC传统名: 12-(2H-1,3-benzodioxol-5-yl)-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

登记号

• PubChem SID: 164267713
• PubChem CID: 4839159

理论计算性质

• Acid pKa: 14.0409155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9873676
• LogD (pH = 7.4): 3.9873676
• Log P: 3.9873676
• 摩尔折射率: 112.3743 cm^3
• 极化性: 44.076084 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 1
• 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