N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase编号: 219546
• 分子式: C26H35N3O6
• 平均质量: 485.5726
• 单一同位素质量: 485.25258586
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)N(CC(=O)N2CCN(CC2)C)C)OC(CC1)(C)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CN(C(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)C
• InChI: InChI=1S/C26H35N3O6/c1-16-17(2)25(32)34-24-18-7-8-26(3,4)35-19(18)13-20(23(16)24)33-15-22(31)28(6)14-21(30)29-11-9-27(5)10-12-29/h13H,7-12,14-15H2,1-6H3
• InChIKey: SMXLONLAACHEGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC传统名: N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

登记号

• PubChem SID: 164275456
• PubChem CID: 16409447

理论计算性质

• Acid pKa: 16.531748
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.09720469
• LogD (pH = 7.4): 1.2780379
• Log P: 1.4284762
• 摩尔折射率: 131.5322 cm^3
• 极化性: 50.80714 Å^3
• 极化表面积: 88.62 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