4-(4-butoxy-3-methylbenzoyl)-3-hydroxy-1-(3-methoxypropyl)-5-(pyridin-3-yl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase编号: 192777
• 分子式: C25H30N2O5
• 平均质量: 438.5161
• 单一同位素质量: 438.21547207
• SMILES: C1(=C(C(=O)N(C1c1cnccc1)CCCOC)O)C(=O)c1cc(c(cc1)OCCCC)C
• Canonical SMILES: CCCCOc1ccc(cc1C)C(=O)C1=C(O)C(=O)N(C1c1cccnc1)CCCOC
• InChI: InChI=1S/C25H30N2O5/c1-4-5-14-32-20-10-9-18(15-17(20)2)23(28)21-22(19-8-6-11-26-16-19)27(12-7-13-31-3)25(30)24(21)29/h6,8-11,15-16,22,29H,4-5,7,12-14H2,1-3H3
• InChIKey: LPHNHNIFBSAWJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-butoxy-3-methylbenzoyl)-3-hydroxy-1-(3-methoxypropyl)-5-(pyridin-3-yl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC传统名: 4-(4-butoxy-3-methylbenzoyl)-3-hydroxy-1-(3-methoxypropyl)-5-(pyridin-3-yl)-5H-pyrrol-2-one

登记号

• PubChem SID: 164248687
• PubChem CID: 5768390

理论计算性质

• Acid pKa: 6.7347465
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6367307
• LogD (pH = 7.4): 1.9705447
• Log P: 2.6294143
• 摩尔折射率: 123.2904 cm^3
• 极化性: 47.010303 Å^3
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 11
• 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