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

• ChemBase编号: 219124
• 分子式: C23H31NO7
• 平均质量: 433.49474
• 单一同位素质量: 433.21005234
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N(CCO)CCO)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: OCCN(C(=O)CCc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C)CCO
• InChI: InChI=1S/C23H31NO7/c1-14-15(5-6-19(27)24(9-11-25)10-12-26)22(28)30-21-16-7-8-23(2,3)31-17(16)13-18(29-4)20(14)21/h13,25-26H,5-12H2,1-4H3
• InChIKey: ALCMTTVCNVABAX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275034
• PubChem CID: 16409041

理论计算性质

• Acid pKa: 15.273095
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1736714
• LogD (pH = 7.4): 1.1736721
• Log P: 1.1736721
• 摩尔折射率: 115.1493 cm^3
• 极化性: 44.536472 Å^3
• 极化表面积: 105.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds