N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 221033
• 分子式: C23H29ClN2O4
• 平均质量: 432.94036
• 单一同位素质量: 432.1815851
• SMILES: c1(c2c(oc(=O)c1C)cc(c(c2)Cl)OCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: O=C(COc1cc2oc(=O)c(c(c2cc1Cl)C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H29ClN2O4/c1-14-15(2)23(28)30-20-11-21(18(24)10-17(14)20)29-13-22(27)25-12-16-6-5-9-26-8-4-3-7-19(16)26/h10-11,16,19H,3-9,12-13H2,1-2H3,(H,25,27)/t16-,19+/m0/s1
• InChIKey: SMAAEEZQLDVJIR-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164276943
• PubChem CID: 42507154

理论计算性质

• Acid pKa: 14.2855835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11473458
• LogD (pH = 7.4): 1.2048497
• Log P: 3.2584918
• 摩尔折射率: 116.2417 cm^3
• 极化性: 45.33827 Å^3
• 极化表面积: 67.87 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