(2S)-2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]-2-phenylacetic acid

• ChemBase编号: 201355
• 分子式: C25H25NO6
• 平均质量: 435.4691
• 单一同位素质量: 435.16818753
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)c1ccccc1)C)CCCC3
• Canonical SMILES: O=C(C(Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)C)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C25H25NO6/c1-14-20(13-12-18-17-10-6-7-11-19(17)25(30)32-22(14)18)31-15(2)23(27)26-21(24(28)29)16-8-4-3-5-9-16/h3-5,8-9,12-13,15,21H,6-7,10-11H2,1-2H3,(H,26,27)(H,28,29)/t15?,21-/m0/s1
• InChIKey: JUZNJLMPVMZQFK-FXMQYSIJSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]-2-phenylacetic acid
• IUPAC传统名: (S)-[2-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido](phenyl)acetic acid

登记号

• PubChem SID: 164257265
• PubChem CID: 6569745

理论计算性质

• Acid pKa: 3.4159057
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0650034
• LogD (pH = 7.4): 0.7385126
• Log P: 4.13736
• 摩尔折射率: 116.8318 cm^3
• 极化性: 45.318348 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 6
• 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