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

• ChemBase编号: 213387
• 分子式: C23H27NO4
• 平均质量: 381.46478
• 单一同位素质量: 381.19400835
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NC1CCCCCC1
• Canonical SMILES: O=C(NC1CCCCCC1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C23H27NO4/c1-14-13-27-20-12-21-19(11-18(14)20)15(2)17(23(26)28-21)9-10-22(25)24-16-7-5-3-4-6-8-16/h11-13,16H,3-10H2,1-2H3,(H,24,25)
• InChIKey: DDGSMXIZEZUXEQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269297
• PubChem CID: 4967194

理论计算性质

• Acid pKa: 15.198123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.380315
• LogD (pH = 7.4): 4.3803177
• Log P: 4.3803177
• 摩尔折射率: 107.2715 cm^3
• 极化性: 42.572308 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