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

• ChemBase编号: 211018
• 分子式: C18H17NO4
• 平均质量: 311.33188
• 单一同位素质量: 311.11575803
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NC1CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NC1CC1
• InChI: InChI=1S/C18H17NO4/c1-9-8-22-15-7-16-13(5-12(9)15)10(2)14(18(21)23-16)6-17(20)19-11-3-4-11/h5,7-8,11H,3-4,6H2,1-2H3,(H,19,20)
• InChIKey: CTKUCGHTVIUZDR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266928
• PubChem CID: 4837360

理论计算性质

• Acid pKa: 14.631567
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1574743
• LogD (pH = 7.4): 2.1574743
• Log P: 2.1574743
• 摩尔折射率: 84.2665 cm^3
• 极化性: 33.364918 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 3
• 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