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

• ChemBase编号: 218825
• 分子式: C27H38N4O5
• 平均质量: 498.61442
• 单一同位素质量: 498.28422034
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N1CCN(CC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CN1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)C
• InChI: InChI=1S/C27H38N4O5/c1-18-20-14-19-6-7-27(2,3)36-22(19)16-23(20)35-26(34)21(18)15-25(33)31-12-10-30(11-13-31)17-24(32)28-8-9-29(4)5/h14,16H,6-13,15,17H2,1-5H3,(H,28,32)
• InChIKey: CVDNDFJEFXPHJQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274735
• PubChem CID: 16408772

理论计算性质

• Acid pKa: 14.674202
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2028513
• LogD (pH = 7.4): -0.118672766
• Log P: 1.0274596
• 摩尔折射率: 138.3732 cm^3
• 极化性: 53.47301 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 7
• 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