[amino({3-[(pyridine-2-sulfonyl)methyl]phenyl})methylidene]amino N-(2-chloropyridin-3-yl)carbamate

• ChemBase编号: 82405
• 分子式: C19H16ClN5O4S
• 平均质量: 445.87944
• 单一同位素质量: 445.0611527
• SMILES: S(=O)(=O)(c1ncccc1)Cc1cc(ccc1)/C(=N/OC(=O)Nc1cccnc1Cl)/N
• Canonical SMILES: O=C(Nc1cccnc1Cl)O/N=C(/c1cccc(c1)CS(=O)(=O)c1ccccn1)\N
• InChI: InChI=1S/C19H16ClN5O4S/c20-17-15(7-4-10-23-17)24-19(26)29-25-18(21)14-6-3-5-13(11-14)12-30(27,28)16-8-1-2-9-22-16/h1-11H,12H2,(H2,21,25)(H,24,26)
• InChIKey: DYXZKPVEWHEAPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [amino({3-[(pyridine-2-sulfonyl)methyl]phenyl})methylidene]amino N-(2-chloropyridin-3-yl)carbamate
• IUPAC传统名: [amino({3-[(pyridine-2-sulfonyl)methyl]phenyl})methylidene]amino N-(2-chloropyridin-3-yl)carbamate
• 别名: N'-({[(2-chloropyridin-3-yl)amino]carbonyl}oxy)-3-[(pyridin-2-ylsulphonyl)methyl]benzenecarboximidamide

登记号

• MDL号: MFCD03783343
• PubChem SID: 162069524
• PubChem CID: 9582207

理论计算性质

• Acid pKa: 11.411691
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.6354456
• LogD (pH = 7.4): 2.6413138
• Log P: 2.64143
• 摩尔折射率: 113.7625 cm^3
• 极化性: 43.16807 Å^3
• 极化表面积: 136.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true