N-(1-benzylpiperidin-4-yl)-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

• ChemBase编号: 219597
• 分子式: C30H36N2O5
• 平均质量: 504.61724
• 单一同位素质量: 504.26242226
• SMILES: c1(c2c(oc(=O)c1CC(=O)NC1CCN(Cc3ccccc3)CC1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NC1CCN(CC1)Cc1ccccc1)c(=O)o2
• InChI: InChI=1S/C30H36N2O5/c1-19-23(16-26(33)31-21-11-14-32(15-12-21)18-20-8-6-5-7-9-20)29(34)36-28-22-10-13-30(2,3)37-24(22)17-25(35-4)27(19)28/h5-9,17,21H,10-16,18H2,1-4H3,(H,31,33)
• InChIKey: YGYZPDUFBPMTEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

登记号

• PubChem SID: 164275507
• PubChem CID: 16409493

理论计算性质

• Acid pKa: 14.644015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66212654
• LogD (pH = 7.4): 2.3866
• Log P: 3.6369107
• 摩尔折射率: 143.1307 cm^3
• 极化性: 55.467323 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds