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

• ChemBase编号: 217697
• 分子式: C22H29NO7
• 平均质量: 419.46816
• 单一同位素质量: 419.19440227
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(O)CO)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: OCC(CNC(=O)CCc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C)O
• InChI: InChI=1S/C22H29NO7/c1-12-14(5-6-18(26)23-10-13(25)11-24)21(27)29-20-15-7-8-22(2,3)30-16(15)9-17(28-4)19(12)20/h9,13,24-25H,5-8,10-11H2,1-4H3,(H,23,26)
• InChIKey: ZZKAESOYVOKKFS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273607
• PubChem CID: 16407694

理论计算性质

• Acid pKa: 13.940389
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0097623
• LogD (pH = 7.4): 1.009763
• Log P: 1.0097631
• 摩尔折射率: 109.9228 cm^3
• 极化性: 42.704296 Å^3
• 极化表面积: 114.32 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