N-[(5-methylfuran-2-yl)methyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 434489
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)NCc2oc(cc2)C)CCC1=O
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H26N2O3/c1-17-6-9-21(29-17)16-25-22(27)10-12-24(13-11-23(28)26-24)15-18-7-8-19-4-2-3-5-20(19)14-18/h2-9,14H,10-13,15-16H2,1H3,(H,25,27)(H,26,28)
• InChIKey: WECZUMUFCMLPHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.756318
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8112092
• LogD (pH = 7.4): 2.8112092
• Log P: 2.8112094
• 摩尔折射率: 112.0466 cm^3
• 极化性: 44.31798 Å^3
• 极化表面积: 71.34 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: 3
• 质子供体: 2
• Log P: 3.46
• LOG S: -3.75
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 7