5-(4-{1-[N-methyl-1-(2-methylfuran-3-yl)formamido]-2-phenylethyl}piperidine-1-carbonyl)-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase编号: 690904
• 分子式: C27H28N4O5
• 平均质量: 488.53502
• 单一同位素质量: 488.20597002
• SMILES: [n+]1(c2c(no1)cc(C(=O)N1CCC(C(N(C(=O)c3c(occ3)C)C)Cc3ccccc3)CC1)cc2)[O-]
• Canonical SMILES: CN(C(=O)c1ccoc1C)C(C1CCN(CC1)C(=O)c1ccc2c(c1)no[n+]2[O-])Cc1ccccc1
• InChI: InChI=1S/C27H28N4O5/c1-18-22(12-15-35-18)27(33)29(2)25(16-19-6-4-3-5-7-19)20-10-13-30(14-11-20)26(32)21-8-9-24-23(17-21)28-36-31(24)34/h3-9,12,15,17,20,25H,10-11,13-14,16H2,1-2H3
• InChIKey: PLGJRSUNHLZIEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{1-[N-methyl-1-(2-methylfuran-3-yl)formamido]-2-phenylethyl}piperidine-1-carbonyl)-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC传统名: 5-(4-{1-[N-methyl-1-(2-methylfuran-3-yl)formamido]-2-phenylethyl}piperidine-1-carbonyl)-2,1,3-benzoxadiazol-1-ium-1-olate
• 别名: N,2-dimethyl-N-(1-{1-[(1-oxido-2,1,3-benzoxadiazol-5-yl)carbonyl]-4-piperidinyl}-2-phenylethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1251
• LogD (pH = 7.4): 2.1251
• Log P: 2.1251
• 摩尔折射率: 156.7208 cm^3
• 极化性: 50.971607 Å^3
• 极化表面积: 106.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.49
• 极化表面积: 106.73 Å^2
• 可自由旋转的化学键: 6