3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(2-methoxyethyl)propanamide

• ChemBase编号: 220419
• 分子式: C22H29NO6
• 平均质量: 403.46876
• 单一同位素质量: 403.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCOC)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COCCNC(=O)CCc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C22H29NO6/c1-13-14(6-7-18(24)23-10-11-26-4)21(25)28-20-15-8-9-22(2,3)29-16(15)12-17(27-5)19(13)20/h12H,6-11H2,1-5H3,(H,23,24)
• InChIKey: SJYBRVTURSNVKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(2-methoxyethyl)propanamide

登记号

• PubChem SID: 164276329
• PubChem CID: 17572231

理论计算性质

• Acid pKa: 14.982864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.283224
• LogD (pH = 7.4): 2.2832246
• Log P: 2.2832246
• 摩尔折射率: 108.7115 cm^3
• 极化性: 42.121502 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 7
• 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