N-cyclohexyl-3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 197300
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H25NO4/c1-13-12-26-19-11-20-18(10-17(13)19)14(2)16(22(25)27-20)8-9-21(24)23-15-6-4-3-5-7-15/h10-12,15H,3-9H2,1-2H3,(H,23,24)
• InChIKey: VRCPTQINQLRHPD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253210
• PubChem CID: 1750835

理论计算性质

• Acid pKa: 15.142498
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.935746
• LogD (pH = 7.4): 3.935749
• Log P: 3.935749
• 摩尔折射率: 102.6705 cm^3
• 极化性: 40.72993 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 4
• 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