[amino({4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl})methylidene]amino 2-chloroacetate

• ChemBase编号: 86466
• 分子式: C18H16ClN3O5S2
• 平均质量: 453.91974
• 单一同位素质量: 453.02199031
• SMILES: [N+](=O)(c1cc(ccc1Oc1ccc(cc1)C1SCCS1)/C(=N/OC(=O)CCl)/N)[O-]
• Canonical SMILES: ClCC(=O)O/N=C(/c1ccc(c(c1)[N+](=O)[O-])Oc1ccc(cc1)C1SCCS1)\N
• InChI: InChI=1S/C18H16ClN3O5S2/c19-10-16(23)27-21-17(20)12-3-6-15(14(9-12)22(24)25)26-13-4-1-11(2-5-13)18-28-7-8-29-18/h1-6,9,18H,7-8,10H2,(H2,20,21)
• InChIKey: IKVPKJNQSXAQIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [amino({4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl})methylidene]amino 2-chloroacetate
• IUPAC传统名: [amino({4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl})methylidene]amino 2-chloroacetate
• 别名: O1-(2-chloroacetyl)-4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrobenzene-1-carbohydroximamide

登记号

• MDL号: MFCD00177435
• PubChem SID: 162073582
• PubChem CID: 9583049

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0757747
• LogD (pH = 7.4): 4.0772705
• Log P: 4.0772896
• 摩尔折射率: 114.4338 cm^3
• 极化性: 43.52021 Å^3
• 极化表面积: 119.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true