3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)propanamide

• ChemBase编号: 324424
• 分子式: C25H28N2O5
• 平均质量: 436.50022
• 单一同位素质量: 436.19982201
• SMILES: N1C(Cc2cc3c(OCO3)cc2)(CCC(=O)NCC2c3c(CCO2)cccc3)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C25H28N2O5/c28-23(26-15-22-19-4-2-1-3-18(19)9-12-30-22)7-10-25(11-8-24(29)27-25)14-17-5-6-20-21(13-17)32-16-31-20/h1-6,13,22H,7-12,14-16H2,(H,26,28)(H,27,29)
• InChIKey: RMDOMKWQDKKMGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)propanamide
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)propanamide
• 别名: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.7886915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.237838
• LogD (pH = 7.4): 2.237838
• Log P: 2.2378383
• 摩尔折射率: 117.846 cm^3
• 极化性: 46.06846 Å^3
• 极化表面积: 85.89 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: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -2.8
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 7