2-({[2-(2-methoxyethoxy)phenyl]carbamoyl}amino)-N,N-dimethyl-2-phenylacetamide

• ChemBase编号: 710302
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C(=O)(C(NC(=O)Nc1c(OCCOC)cccc1)c1ccccc1)N(C)C
• Canonical SMILES: COCCOc1ccccc1NC(=O)NC(C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C20H25N3O4/c1-23(2)19(24)18(15-9-5-4-6-10-15)22-20(25)21-16-11-7-8-12-17(16)27-14-13-26-3/h4-12,18H,13-14H2,1-3H3,(H2,21,22,25)
• InChIKey: NWFHJWNFHJYSGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(2-methoxyethoxy)phenyl]carbamoyl}amino)-N,N-dimethyl-2-phenylacetamide
• IUPAC传统名: 2-({[2-(2-methoxyethoxy)phenyl]carbamoyl}amino)-N,N-dimethyl-2-phenylacetamide
• 别名: 2-[({[2-(2-methoxyethoxy)phenyl]amino}carbonyl)amino]-N,N-dimethyl-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 11.914614
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.951262
• LogD (pH = 7.4): 1.9512496
• Log P: 1.9512621
• 摩尔折射率: 104.0592 cm^3
• 极化性: 39.570644 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.41
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8