2-[({3-[2-(dimethylamino)acetamido]phenyl}carbamoyl)amino]-N,N-dimethylacetamide

• ChemBase编号: 589399
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: C(=O)(Nc1cc(NC(=O)CN(C)C)ccc1)NCC(=O)N(C)C
• Canonical SMILES: CN(CC(=O)Nc1cccc(c1)NC(=O)NCC(=O)N(C)C)C
• InChI: InChI=1S/C15H23N5O3/c1-19(2)10-13(21)17-11-6-5-7-12(8-11)18-15(23)16-9-14(22)20(3)4/h5-8H,9-10H2,1-4H3,(H,17,21)(H2,16,18,23)
• InChIKey: XIEZHOKSTJVJSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({3-[2-(dimethylamino)acetamido]phenyl}carbamoyl)amino]-N,N-dimethylacetamide
• IUPAC传统名: 2-[({3-[2-(dimethylamino)acetamido]phenyl}carbamoyl)amino]-N,N-dimethylacetamide
• 别名: 2-(dimethylamino)-N-{3-[({[2-(dimethylamino)-2-oxoethyl]amino}carbonyl)amino]phenyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.940315
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.3042057
• LogD (pH = 7.4): -0.8447762
• Log P: -0.6513116
• 摩尔折射率: 90.4866 cm^3
• 极化性: 33.203457 Å^3
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.01
• LOG S: -1.99
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 6