2-(2,5-dioxoimidazolidin-1-yl)-N-(2-methoxyethyl)-N-(naphthalen-1-ylmethyl)acetamide

• ChemBase编号: 824127
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(Cc1c2c(ccc1)cccc2)CCOC
• Canonical SMILES: COCCN(C(=O)CN1C(=O)CNC1=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C19H21N3O4/c1-26-10-9-21(18(24)13-22-17(23)11-20-19(22)25)12-15-7-4-6-14-5-2-3-8-16(14)15/h2-8H,9-13H2,1H3,(H,20,25)
• InChIKey: FDTLPVSVXGWTQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(2-methoxyethyl)-N-(naphthalen-1-ylmethyl)acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(2-methoxyethyl)-N-(naphthalen-1-ylmethyl)acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-(2-methoxyethyl)-N-(1-naphthylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.233587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5588227
• LogD (pH = 7.4): 0.5588165
• Log P: 0.5588228
• 摩尔折射率: 95.7493 cm^3
• 极化性: 37.991283 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.91
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7