5-methyl-6-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}-3-phenyl-7H-furo[3,2-g]chromen-7-one

• ChemBase编号: 217938
• 分子式: C30H27N3O4
• 平均质量: 493.55308
• 单一同位素质量: 493.20015636
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C30H27N3O4/c1-20-22(10-11-29(34)33-15-13-32(14-16-33)28-9-5-6-12-31-28)30(35)37-27-18-26-24(17-23(20)27)25(19-36-26)21-7-3-2-4-8-21/h2-9,12,17-19H,10-11,13-16H2,1H3
• InChIKey: WMRRJBBERPNJIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-6-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}-3-phenyl-7H-furo[3,2-g]chromen-7-one
• IUPAC传统名: 5-methyl-6-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}-3-phenylfuro[3,2-g]chromen-7-one

登记号

• PubChem SID: 164273848
• PubChem CID: 16407927

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7419443
• LogD (pH = 7.4): 4.567047
• Log P: 4.6089835
• 摩尔折射率: 141.3532 cm^3
• 极化性: 56.09508 Å^3
• 极化表面积: 75.88 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