4-{[(dimethylamino)methylidene]amino}-3-methylphenyl N-methylcarbamate

• ChemBase编号: 127475
• 分子式: C12H17N3O2
• 平均质量: 235.28228
• 单一同位素质量: 235.1320768
• SMILES: O=C(Oc1cc(C)c(cc1)/N=C/N(C)C)NC
• Canonical SMILES: CNC(=O)Oc1ccc(c(c1)C)/N=C/N(C)C
• InChI: InChI=1S/C12H17N3O2/c1-9-7-10(17-12(16)13-2)5-6-11(9)14-8-15(3)4/h5-8H,1-4H3,(H,13,16)
• InChIKey: NPCUJHYOBSHUJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(dimethylamino)methylidene]amino}-3-methylphenyl N-methylcarbamate
• IUPAC传统名: 4-{[(dimethylamino)methylidene]amino}-3-methylphenyl N-methylcarbamate
• 别名: Formparanate

登记号

• CAS号: 17702-57-7
• PubChem SID: 162221794
• PubChem CID: 28699
• Chemspider ID: 16738632
• 维基百科标题: Formparanate

理论计算性质

• Acid pKa: 14.771998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19048274
• LogD (pH = 7.4): -0.05177629
• Log P: 1.5903366
• 摩尔折射率: 68.6594 cm^3
• 极化性: 25.028097 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true