2-(3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamido)acetic acid

• ChemBase编号: 219886
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCC(=O)O
• InChI: InChI=1S/C20H23NO6/c1-11-13(4-5-17(22)21-10-18(23)24)19(25)26-16-9-15-12(8-14(11)16)6-7-20(2,3)27-15/h8-9H,4-7,10H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: SFDKDSAXUQBGSC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275796
• PubChem CID: 17571762

理论计算性质

• Acid pKa: 3.3948457
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12666245
• LogD (pH = 7.4): -1.4383616
• Log P: 1.9658546
• 摩尔折射率: 97.2894 cm^3
• 极化性: 37.61049 Å^3
• 极化表面积: 101.93 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