1-[4-(dimethylamino)azepan-1-yl]-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 703836
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(noc1CCC(=O)N1CCC(N(C)C)CCC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CCC(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C20H28N4O2/c1-15-6-4-7-16(14-15)20-21-18(26-22-20)9-10-19(25)24-12-5-8-17(11-13-24)23(2)3/h4,6-7,14,17H,5,8-13H2,1-3H3
• InChIKey: GHZHCUUEDWYACS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)azepan-1-yl]-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)azepan-1-yl]-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: N,N-dimethyl-1-{3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-4-azepanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7135776
• LogD (pH = 7.4): 0.4673142
• Log P: 2.84099
• 摩尔折射率: 114.1717 cm^3
• 极化性: 39.740017 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.5
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5