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

• ChemBase编号: 214650
• 分子式: C25H23NO4
• 平均质量: 401.45442
• 单一同位素质量: 401.16270822
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC1CC1)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)NC1CC1
• InChI: InChI=1S/C25H23NO4/c1-13-18-11-20-22(16-7-5-4-6-8-16)15(3)29-24(20)14(2)23(18)30-25(28)19(13)12-21(27)26-17-9-10-17/h4-8,11,17H,9-10,12H2,1-3H3,(H,26,27)
• InChIKey: IXMPECBSPKENRD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270560
• PubChem CID: 4968009

理论计算性质

• Acid pKa: 14.6655
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.004261
• LogD (pH = 7.4): 4.004261
• Log P: 4.004261
• 摩尔折射率: 114.5524 cm^3
• 极化性: 46.105812 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