N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-oxo-1H-isochromen-3-yl)methyl]benzamide

• ChemBase编号: 220681
• 分子式: C27H25NO5
• 平均质量: 443.4911
• 单一同位素质量: 443.17327291
• SMILES: c1(=O)oc(cc2c1cccc2)Cc1c(C(=O)NCCc2cc(c(cc2)OC)OC)cccc1
• Canonical SMILES: COc1cc(CCNC(=O)c2ccccc2Cc2cc3ccccc3c(=O)o2)ccc1OC
• InChI: InChI=1S/C27H25NO5/c1-31-24-12-11-18(15-25(24)32-2)13-14-28-26(29)22-9-5-3-7-19(22)16-21-17-20-8-4-6-10-23(20)27(30)33-21/h3-12,15,17H,13-14,16H2,1-2H3,(H,28,29)
• InChIKey: CNBHKYWSWBQETB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-oxo-1H-isochromen-3-yl)methyl]benzamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-oxoisochromen-3-yl)methyl]benzamide

登记号

• PubChem SID: 164276591
• PubChem CID: 42506703

理论计算性质

• Acid pKa: 14.94391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.683897
• LogD (pH = 7.4): 4.6838975
• Log P: 4.6838975
• 摩尔折射率: 128.1932 cm^3
• 极化性: 48.266094 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 8
• 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