2-[3-(3,4-dimethoxyphenyl)-3-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]propanamido]acetic acid

• ChemBase编号: 220248
• 分子式: C28H32N2O9
• 平均质量: 540.56168
• 单一同位素质量: 540.21078061
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NC(CC(=O)NCC(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C(CC(=O)NCC(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C28H32N2O9/c1-15-18-7-10-21(36-3)16(2)27(18)39-28(35)19(15)8-11-24(31)30-20(13-25(32)29-14-26(33)34)17-6-9-22(37-4)23(12-17)38-5/h6-7,9-10,12,20H,8,11,13-14H2,1-5H3,(H,29,32)(H,30,31)(H,33,34)
• InChIKey: HRPQDVLMESEMGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,4-dimethoxyphenyl)-3-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]propanamido]acetic acid
• IUPAC传统名: [3-(3,4-dimethoxyphenyl)-3-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]propanamido]acetic acid

登记号

• PubChem SID: 164276158
• PubChem CID: 17572071

理论计算性质

• Acid pKa: 3.327789
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.25820687
• LogD (pH = 7.4): -1.5217823
• Log P: 1.8982943
• 摩尔折射率: 140.0751 cm^3
• 极化性: 54.215263 Å^3
• 极化表面积: 149.49 Å^2
• 可自由旋转的化学键: 12
• 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