2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(naphthalen-1-ylmethyl)acetamide

• ChemBase编号: 313300
• 分子式: C28H30N2O4
• 平均质量: 458.5488
• 单一同位素质量: 458.22055745
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NCc1c2c(ccc1)cccc2
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCc1cccc2c1cccc2)c1ccccc1C
• InChI: InChI=1S/C28H30N2O4/c1-20-9-3-6-14-24(20)28(18-26(32)30(27(28)33)15-8-16-34-2)17-25(31)29-19-22-12-7-11-21-10-4-5-13-23(21)22/h3-7,9-14H,8,15-19H2,1-2H3,(H,29,31)
• InChIKey: LITGMZLFHDNUNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(naphthalen-1-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(naphthalen-1-ylmethyl)acetamide
• 别名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(1-naphthylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.567688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2444248
• LogD (pH = 7.4): 3.2444248
• Log P: 3.2444248
• 摩尔折射率: 131.3468 cm^3
• 极化性: 51.90125 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -6.12
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8