[(2,6-dichlorophenyl)(methylamino)methylidene]amino N-(2,6-dichloropyridin-4-yl)carbamate

• ChemBase编号: 86417
• 分子式: C14H10Cl4N4O2
• 平均质量: 408.0668
• 单一同位素质量: 405.9557863
• SMILES: n1c(cc(cc1Cl)NC(=O)O/N=C(/c1c(cccc1Cl)Cl)\NC)Cl
• Canonical SMILES: CN/C(=N\OC(=O)Nc1cc(Cl)nc(c1)Cl)/c1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H10Cl4N4O2/c1-19-13(12-8(15)3-2-4-9(12)16)22-24-14(23)20-7-5-10(17)21-11(18)6-7/h2-6H,1H3,(H,19,22)(H,20,21,23)
• InChIKey: LMTZVTFBCOISFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,6-dichlorophenyl)(methylamino)methylidene]amino N-(2,6-dichloropyridin-4-yl)carbamate
• IUPAC传统名: [(2,6-dichlorophenyl)(methylamino)methylidene]amino N-(2,6-dichloropyridin-4-yl)carbamate
• 别名: 2,6-dichloro-N'-({[(2,6-dichloropyridin-4-yl)amino]carbonyl}oxy)-N-methylbenzenecarboximidamide

登记号

• MDL号: MFCD00662586
• PubChem SID: 162073533
• PubChem CID: 3822924

理论计算性质

• Acid pKa: 11.96122
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.8575416
• LogD (pH = 7.4): 4.8575826
• Log P: 4.8575945
• 摩尔折射率: 97.323 cm^3
• 极化性: 36.16372 Å^3
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true