N-cyclopropyl-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 212277
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC1CC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(NC1CC1)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C20H21NO4/c1-10-9-24-18-12(3)19-16(8-15(10)18)11(2)14(20(23)25-19)6-7-17(22)21-13-4-5-13/h8-9,13H,4-7H2,1-3H3,(H,21,22)
• InChIKey: PSTAODCATNHCFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164268187
• PubChem CID: 4964551

理论计算性质

• Acid pKa: 15.048776
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1154637
• LogD (pH = 7.4): 3.1154644
• Log P: 3.1154644
• 摩尔折射率: 93.9087 cm^3
• 极化性: 36.97088 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