sodium 2-({bis[4-(dimethylamino)phenyl]carbamoyl}amino)acetate

• ChemBase编号: 291781
• 分子式: C19H23N4NaO3
• 平均质量: 378.40069
• 单一同位素质量: 378.1667849
• SMILES: O=C([O-])CNC(=O)N(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1.[Na+]
• Canonical SMILES: CN(c1ccc(cc1)N(c1ccc(cc1)N(C)C)C(=O)NCC(=O)[O-])C.[Na+]
• InChI: InChI=1S/C19H24N4O3.Na/c1-21(2)14-5-9-16(10-6-14)23(19(26)20-13-18(24)25)17-11-7-15(8-12-17)22(3)4;/h5-12H,13H2,1-4H3,(H,20,26)(H,24,25);/q;+1/p-1
• InChIKey: VJGJSGZYXYOYQT-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 2-({bis[4-(dimethylamino)phenyl]carbamoyl}amino)acetate
• IUPAC传统名: sodium 2-({bis[4-(dimethylamino)phenyl]carbamoyl}amino)acetate
• 别名: Sodium 2-(3,3-bis(4-(dimethylamino)phenyl)ureido)acetate

登记号

• CAS号: 115871-19-7
• MDL号: MFCD03456542
• PubChem SID: 180677312
• PubChem CID: 23694772

理论计算性质

• Acid pKa: 3.444235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4111572
• LogD (pH = 7.4): -1.0130643
• Log P: 0.9296894
• 摩尔折射率: 113.1668 cm^3
• 极化性: 37.812607 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%