N-[2-(dimethylamino)ethyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase编号: 218196
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)C
• InChI: InChI=1S/C21H28N2O4/c1-13-15-10-14-6-7-21(2,3)27-17(14)12-18(15)26-20(25)16(13)11-19(24)22-8-9-23(4)5/h10,12H,6-9,11H2,1-5H3,(H,22,24)
• InChIKey: AOHVZWAAZLJTQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164274106
• PubChem CID: 16408174

理论计算性质

• Acid pKa: 14.735059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.826196
• LogD (pH = 7.4): 0.922299
• Log P: 2.061947
• 摩尔折射率: 104.6229 cm^3
• 极化性: 40.40392 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 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