5-{4-[4-methyl-2,5-dioxo-1-(thiophen-3-ylmethyl)imidazolidin-4-yl]piperidine-1-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase编号: 366901
• 分子式: C21H21N5O5S
• 平均质量: 455.48694
• 单一同位素质量: 455.1263398
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc3c([n+](on3)[O-])cc2)CC1)C)Cc1cscc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cscc1)(C)C1CCN(CC1)C(=O)c1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C21H21N5O5S/c1-21(19(28)25(20(29)22-21)11-13-6-9-32-12-13)15-4-7-24(8-5-15)18(27)14-2-3-17-16(10-14)23-31-26(17)30/h2-3,6,9-10,12,15H,4-5,7-8,11H2,1H3,(H,22,29)
• InChIKey: ZVBZOJABRDEKAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[4-methyl-2,5-dioxo-1-(thiophen-3-ylmethyl)imidazolidin-4-yl]piperidine-1-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC传统名: 5-{4-[4-methyl-2,5-dioxo-1-(thiophen-3-ylmethyl)imidazolidin-4-yl]piperidine-1-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• 别名: 5-methyl-5-{1-[(1-oxido-2,1,3-benzoxadiazol-5-yl)carbonyl]-4-piperidinyl}-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.169083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37729895
• LogD (pH = 7.4): 0.37722662
• Log P: 0.3773
• 摩尔折射率: 137.2099 cm^3
• 极化性: 44.044193 Å^3
• 极化表面积: 122.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.66
• LOG S: -5.3
• 极化表面积: 122.69 Å^2
• 可自由旋转的化学键: 4