7-hydroxy-3-phenyl-8-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one

• ChemBase编号: 223716
• 分子式: C20H19NO3
• 平均质量: 321.36976
• 单一同位素质量: 321.13649347
• SMILES: c1(=O)oc2c(CN3CCCC3)c(ccc2cc1c1ccccc1)O
• Canonical SMILES: Oc1ccc2c(c1CN1CCCC1)oc(=O)c(c2)c1ccccc1
• InChI: InChI=1S/C20H19NO3/c22-18-9-8-15-12-16(14-6-2-1-3-7-14)20(23)24-19(15)17(18)13-21-10-4-5-11-21/h1-3,6-9,12,22H,4-5,10-11,13H2
• InChIKey: BWBFDBLAVCCXPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-3-phenyl-8-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-3-phenyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one

登记号

• PubChem SID: 164279626
• PubChem CID: 5522455

理论计算性质

• Acid pKa: 6.5981903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0547196
• LogD (pH = 7.4): 2.083645
• Log P: 2.1197236
• 摩尔折射率: 94.0653 cm^3
• 极化性: 35.964485 Å^3
• 极化表面积: 49.77 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