N-(oxan-4-ylmethyl)-3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamide

• ChemBase编号: 225840
• 分子式: C24H31NO5
• 平均质量: 413.50664
• 单一同位素质量: 413.2202231
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CCC(=O)NCC1CCOCC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCC1CCOCC1
• InChI: InChI=1S/C24H31NO5/c1-15-18(4-5-22(26)25-14-16-7-10-28-11-8-16)23(27)29-21-13-20-17(12-19(15)21)6-9-24(2,3)30-20/h12-13,16H,4-11,14H2,1-3H3,(H,25,26)
• InChIKey: FYMACTFCGLOVFR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281750
• PubChem CID: 71753608

理论计算性质

• Acid pKa: 15.254947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.909656
• LogD (pH = 7.4): 2.9096582
• Log P: 2.9096582
• 摩尔折射率: 114.4983 cm^3
• 极化性: 44.373055 Å^3
• 极化表面积: 73.86 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