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

• ChemBase编号: 377523
• 分子式: C28H29ClN2O4
• 平均质量: 492.99386
• 单一同位素质量: 492.1815851
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(Cc1c2c(ccc1)cccc2)C)c1c(Cl)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1cccc2c1cccc2)C)c1ccccc1Cl
• InChI: InChI=1S/C28H29ClN2O4/c1-30(19-21-11-7-10-20-9-3-4-12-22(20)21)25(32)17-28(23-13-5-6-14-24(23)29)18-26(33)31(27(28)34)15-8-16-35-2/h3-7,9-14H,8,15-19H2,1-2H3
• InChIKey: GJNOZXCFQGLSJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.559093
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5587242
• LogD (pH = 7.4): 3.5587242
• Log P: 3.5587242
• 摩尔折射率: 136.0071 cm^3
• 极化性: 53.832954 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 4.45
• LOG S: -4.48
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8