N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase编号: 221255
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H32N2O4/c1-16-19-9-8-18(29-2)14-22(19)30-24(28)20(16)10-11-23(27)25-15-17-6-5-13-26-12-4-3-7-21(17)26/h8-9,14,17,21H,3-7,10-13,15H2,1-2H3,(H,25,27)/t17-,21+/m0/s1
• InChIKey: DIBZKXKHRBMLOY-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

登记号

• PubChem SID: 164277165
• PubChem CID: 42507406

理论计算性质

• Acid pKa: 15.474518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62786907
• LogD (pH = 7.4): 0.69171655
• Log P: 2.7453592
• 摩尔折射率: 116.2197 cm^3
• 极化性: 45.275345 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 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