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

• ChemBase编号: 219671
• 分子式: C29H32N2O7
• 平均质量: 520.57358
• 单一同位素质量: 520.22095137
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NC(C(=O)NCCCC(=O)O)c1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NC(c1ccccc1)C(=O)NCCCC(=O)O
• InChI: InChI=1S/C29H32N2O7/c1-17-20-14-19-11-12-29(2,3)38-22(19)16-23(20)37-28(36)21(17)15-24(32)31-26(18-8-5-4-6-9-18)27(35)30-13-7-10-25(33)34/h4-6,8-9,14,16,26H,7,10-13,15H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)
• InChIKey: LPSBFCZNCAZFCI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275581
• PubChem CID: 16409562

理论计算性质

• Acid pKa: 4.0619397
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.4279929
• LogD (pH = 7.4): -0.2443807
• Log P: 2.878106
• 摩尔折射率: 139.3042 cm^3
• 极化性: 53.90967 Å^3
• 极化表面积: 131.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds