N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 415706
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)NCC(O)(CC=C)CC=C)CCC1=O
• Canonical SMILES: C=CCC(CNC(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2)(CC=C)O
• InChI: InChI=1S/C26H32N2O3/c1-3-13-26(31,14-4-2)19-27-23(29)11-15-25(16-12-24(30)28-25)18-20-9-10-21-7-5-6-8-22(21)17-20/h3-10,17,31H,1-2,11-16,18-19H2,(H,27,29)(H,28,30)
• InChIKey: MHEYVHBJKCHAFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.054283
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.160184
• LogD (pH = 7.4): 3.160184
• Log P: 3.1601841
• 摩尔折射率: 123.5809 cm^3
• 极化性: 49.145954 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.35
• LOG S: -3.65
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 11