methyl 4-chloro-3-[(5-{[(1S)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}-1,2,4-oxadiazol-3-yl)methyl]benzoate

• ChemBase编号: 224271
• 分子式: C22H27ClN4O4
• 平均质量: 446.92718
• 单一同位素质量: 446.17208304
• SMILES: c1(nc(no1)Cc1cc(C(=O)OC)ccc1Cl)C(=O)NC[C@H]1C2N(CCC1)CCCC2
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cc1noc(n1)C(=O)NC[C@@H]1CCCN2C1CCCC2)Cl
• InChI: InChI=1S/C22H27ClN4O4/c1-30-22(29)14-7-8-17(23)16(11-14)12-19-25-21(31-26-19)20(28)24-13-15-5-4-10-27-9-3-2-6-18(15)27/h7-8,11,15,18H,2-6,9-10,12-13H2,1H3,(H,24,28)/t15-,18?/m0/s1
• InChIKey: XDPFAZYNTMVSDJ-BUSXIPJBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-chloro-3-[(5-{[(1S)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}-1,2,4-oxadiazol-3-yl)methyl]benzoate
• IUPAC传统名: methyl 4-chloro-3-[(5-{[(1S)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}-1,2,4-oxadiazol-3-yl)methyl]benzoate

登记号

• PubChem SID: 164280181
• PubChem CID: 51052252

理论计算性质

• Acid pKa: 11.821171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.121798545
• LogD (pH = 7.4): 1.6763092
• Log P: 3.5028474
• 摩尔折射率: 118.2853 cm^3
• 极化性: 44.508823 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7
• 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