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

• ChemBase编号: 218732
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N(CCc1ncccc1)C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C25H28N2O4/c1-16-19-13-17-8-10-25(2,3)31-21(17)15-22(19)30-24(29)20(16)14-23(28)27(4)12-9-18-7-5-6-11-26-18/h5-7,11,13,15H,8-10,12,14H2,1-4H3
• InChIKey: PGDOQVPUFSHEGV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274642
• PubChem CID: 16408683

理论计算性质

• Acid pKa: 14.781261
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0482907
• LogD (pH = 7.4): 3.0916796
• Log P: 3.092264
• 摩尔折射率: 118.1334 cm^3
• 极化性: 45.7271 Å^3
• 极化表面积: 68.73 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