methyl (2S)-3-methyl-2-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoate

• ChemBase编号: 224145
• 分子式: C23H27NO6
• 平均质量: 413.46358
• 单一同位素质量: 413.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)OC)C(C)C)C)cc1c(c2C)occ1C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C23H27NO6/c1-11(2)19(23(27)28-6)24-18(25)8-7-15-13(4)17-9-16-12(3)10-29-20(16)14(5)21(17)30-22(15)26/h9-11,19H,7-8H2,1-6H3,(H,24,25)/t19-/m0/s1
• InChIKey: QNRNGNKPJOONLE-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-methyl-2-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoate
• IUPAC传统名: methyl (2S)-3-methyl-2-(3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)butanoate

登记号

• PubChem SID: 164280055
• PubChem CID: 51052131

理论计算性质

• 极化表面积: 94.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.003904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.730036
• LogD (pH = 7.4): 3.7300272
• Log P: 3.7300367
• 摩尔折射率: 111.0407 cm^3
• 极化性: 44.00153 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds