N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide

• ChemBase编号: 227162
• 分子式: C27H30N2O3
• 平均质量: 430.5387
• 单一同位素质量: 430.22564283
• SMILES: c12oc(c(c(=O)c1cccc2C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C)c1ccccc1
• Canonical SMILES: O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C27H30N2O3/c1-18-24(30)21-12-7-13-22(26(21)32-25(18)19-9-3-2-4-10-19)27(31)28-17-20-11-8-16-29-15-6-5-14-23(20)29/h2-4,7,9-10,12-13,20,23H,5-6,8,11,14-17H2,1H3,(H,28,31)/t20-,23+/m0/s1
• InChIKey: NDLVQNHULRWCPT-NZQKXSOJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

登记号

• PubChem SID: 164283072
• PubChem CID: 71754294

理论计算性质

• Acid pKa: 13.499191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8554969
• LogD (pH = 7.4): 2.562724
• Log P: 3.8763487
• 摩尔折射率: 127.2859 cm^3
• 极化性: 48.42896 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 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