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

• ChemBase编号: 214332
• 分子式: C25H23NO4
• 平均质量: 401.45442
• 单一同位素质量: 401.16270822
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)NC1CC1)C)c2)C)c1ccccc1
• Canonical SMILES: O=C(NC1CC1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C25H23NO4/c1-14-18(10-11-23(27)26-17-8-9-17)25(28)30-21-13-22-20(12-19(14)21)24(15(2)29-22)16-6-4-3-5-7-16/h3-7,12-13,17H,8-11H2,1-2H3,(H,26,27)
• InChIKey: KQRQTINUQUJPSL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270242
• PubChem CID: 4869847

理论计算性质

• Acid pKa: 15.199708
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9354076
• LogD (pH = 7.4): 3.9354084
• Log P: 3.9354084
• 摩尔折射率: 114.1122 cm^3
• 极化性: 46.18475 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 5
• 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