N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 226713
• 分子式: C29H42N2O4
• 平均质量: 482.65478
• 单一同位素质量: 482.31445783
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C29H42N2O4/c1-4-5-6-7-12-24-20(2)23-14-15-26(21(3)28(23)35-29(24)33)34-19-27(32)30-18-22-11-10-17-31-16-9-8-13-25(22)31/h14-15,22,25H,4-13,16-19H2,1-3H3,(H,30,32)/t22-,25+/m0/s1
• InChIKey: XEXCAPFIBIZXNG-WIOPSUGQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164282623
• PubChem CID: 71753867

理论计算性质

• Acid pKa: 14.995595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0174854
• LogD (pH = 7.4): 3.3370695
• Log P: 5.390712
• 摩尔折射率: 139.4831 cm^3
• 极化性: 54.40637 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 10
• 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