N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide

• ChemBase编号: 224270
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)C(=O)NC[C@H]2C3N(CCC2)CCCC3)cc1
• Canonical SMILES: Cc1nnc(o1)c1ccc(cc1)NC(=O)C(=O)NC[C@@H]1CCCN2C1CCCC2
• InChI: InChI=1S/C21H27N5O3/c1-14-24-25-21(29-14)15-7-9-17(10-8-15)23-20(28)19(27)22-13-16-5-4-12-26-11-3-2-6-18(16)26/h7-10,16,18H,2-6,11-13H2,1H3,(H,22,27)(H,23,28)/t16-,18?/m0/s1
• InChIKey: GWMBEQCIIROULY-ATNAJCNCSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide
• IUPAC传统名: N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide

登记号

• PubChem SID: 164280180
• PubChem CID: 51052251

理论计算性质

• Acid pKa: 10.921544
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2260115
• LogD (pH = 7.4): -0.9305913
• Log P: 0.9881806
• 摩尔折射率: 121.8852 cm^3
• 极化性: 42.066765 Å^3
• 极化表面积: 100.36 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