methyl 1-(2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}pyridine-3-carbonyl)aziridine-2-carboxylate

• ChemBase编号: 704535
• 分子式: C19H18N2O3S
• 平均质量: 354.42282
• 单一同位素质量: 354.10381345
• SMILES: N1(C(C1)C(=O)OC)C(=O)c1c(nccc1)SC/C=C/c1ccccc1
• Canonical SMILES: COC(=O)C1CN1C(=O)c1cccnc1SC/C=C/c1ccccc1
• InChI: InChI=1S/C19H18N2O3S/c1-24-19(23)16-13-21(16)18(22)15-10-5-11-20-17(15)25-12-6-9-14-7-3-2-4-8-14/h2-11,16H,12-13H2,1H3/b9-6+
• InChIKey: JBFLDBASBOGJGD-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}pyridine-3-carbonyl)aziridine-2-carboxylate
• IUPAC传统名: methyl 1-(2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}pyridine-3-carbonyl)aziridine-2-carboxylate
• 别名: methyl 1-[(2-{[(2E)-3-phenylprop-2-en-1-yl]thio}pyridin-3-yl)carbonyl]aziridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1709404
• LogD (pH = 7.4): 3.1711574
• Log P: 3.17116
• 摩尔折射率: 99.4557 cm^3
• 极化性: 37.68447 Å^3
• 极化表面积: 59.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -4.99
• 极化表面积: 59.27 Å^2
• 可自由旋转的化学键: 7