N-[2-(cyclohex-1-en-1-yl)ethyl]-3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 197794
• 分子式: C24H27NO4
• 平均质量: 393.47548
• 单一同位素质量: 393.19400835
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCC1=CCCCC1
• InChI: InChI=1S/C24H27NO4/c1-15-14-28-21-13-22-20(12-19(15)21)16(2)18(24(27)29-22)8-9-23(26)25-11-10-17-6-4-3-5-7-17/h6,12-14H,3-5,7-11H2,1-2H3,(H,25,26)
• InChIKey: QXQBLBVXBDCVBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164253704
• PubChem CID: 1751904

理论计算性质

• Acid pKa: 15.331859
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2117963
• LogD (pH = 7.4): 4.211797
• Log P: 4.211797
• 摩尔折射率: 112.9293 cm^3
• 极化性: 44.17511 Å^3
• 极化表面积: 68.54 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