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

• ChemBase编号: 430886
• 分子式: C27H34N2O3
• 平均质量: 434.57046
• 单一同位素质量: 434.25694296
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)NC(C(O)(CC=C)CC=C)C)CCC1=O
• Canonical SMILES: C=CCC(C(NC(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2)C)(CC=C)O
• InChI: InChI=1S/C27H34N2O3/c1-4-14-27(32,15-5-2)20(3)28-24(30)12-16-26(17-13-25(31)29-26)19-21-10-11-22-8-6-7-9-23(22)18-21/h4-11,18,20,32H,1-2,12-17,19H2,3H3,(H,28,30)(H,29,31)
• InChIKey: JAPQEFGPMHQVDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.923822
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.5767589
• LogD (pH = 7.4): 3.576759
• Log P: 3.576759
• 摩尔折射率: 127.9997 cm^3
• 极化性: 50.991444 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: 3.66
• LOG S: -4.16
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 11