4,8,8-trimethyl-3-(2-oxo-2-{4-[2-(pyridin-2-yl)ethyl]piperazin-1-yl}ethyl)-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one

• ChemBase编号: 217935
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N1CCN(CCc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCc1ccccn1)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C28H33N3O4/c1-19-22-16-20-7-9-28(2,3)35-24(20)18-25(22)34-27(33)23(19)17-26(32)31-14-12-30(13-15-31)11-8-21-6-4-5-10-29-21/h4-6,10,16,18H,7-9,11-15,17H2,1-3H3
• InChIKey: SEUQWFVLWMVCMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,8,8-trimethyl-3-(2-oxo-2-{4-[2-(pyridin-2-yl)ethyl]piperazin-1-yl}ethyl)-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one
• IUPAC传统名: 4,8,8-trimethyl-3-(2-oxo-2-{4-[2-(pyridin-2-yl)ethyl]piperazin-1-yl}ethyl)-6H,7H-pyrano[3,2-g]chromen-2-one

登记号

• PubChem SID: 164273845
• PubChem CID: 16407924

理论计算性质

• Acid pKa: 14.729744
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5762161
• LogD (pH = 7.4): 2.833218
• Log P: 2.9393835
• 摩尔折射率: 134.1835 cm^3
• 极化性: 51.974377 Å^3
• 极化表面积: 71.97 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