N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 425123
• 分子式: C26H26N2O4
• 平均质量: 430.49564
• 单一同位素质量: 430.18925732
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)NCc2cc3c(OCO3)cc2)CCC1=O
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H26N2O4/c29-24(27-16-19-6-8-22-23(14-19)32-17-31-22)9-11-26(12-10-25(30)28-26)15-18-5-7-20-3-1-2-4-21(20)13-18/h1-8,13-14H,9-12,15-17H2,(H,27,29)(H,28,30)
• InChIKey: KBNPWTRQLSWHIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.133352
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1746347
• LogD (pH = 7.4): 3.1746347
• Log P: 3.174635
• 摩尔折射率: 120.2729 cm^3
• 极化性: 48.146797 Å^3
• 极化表面积: 76.66 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: 2
• Log P: 3.35
• LOG S: -3.38
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7