8-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-3,4,9-trimethyl-7H-furo[2,3-f]chromen-7-one

• ChemBase编号: 217809
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: c1(c(c2c3c(c(cc2oc1=O)C)c(co3)C)C)CC(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C22H26N2O5/c1-13-10-17-20(21-19(13)14(2)12-28-21)15(3)16(22(27)29-17)11-18(26)24-6-4-23(5-7-24)8-9-25/h10,12,25H,4-9,11H2,1-3H3
• InChIKey: RRONAPMAJCJFIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-3,4,9-trimethyl-7H-furo[2,3-f]chromen-7-one
• IUPAC传统名: 8-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-3,4,9-trimethylfuro[2,3-f]chromen-7-one

登记号

• PubChem SID: 164273719
• PubChem CID: 16407804

理论计算性质

• Acid pKa: 14.5713005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1576278
• LogD (pH = 7.4): 1.4629445
• Log P: 1.5860249
• 摩尔折射率: 109.3356 cm^3
• 极化性: 42.807022 Å^3
• 极化表面积: 83.22 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