N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 377989
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)NCC(O)(CC=C)CC=C)CCC1=O
• Canonical SMILES: C=CCC(CNC(=O)CCC1(CCC(=O)N1)Cc1ccc(c2c1cccc2)OC)(CC=C)O
• InChI: InChI=1S/C27H34N2O4/c1-4-14-27(32,15-5-2)19-28-24(30)12-16-26(17-13-25(31)29-26)18-20-10-11-23(33-3)22-9-7-6-8-21(20)22/h4-11,32H,1-2,12-19H2,3H3,(H,28,30)(H,29,31)
• InChIKey: BRCYHRJDGRCPON-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-[(4-methoxynaphthalen-1-yl)methyl]-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-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.997259
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.0025125
• LogD (pH = 7.4): 3.0025127
• Log P: 3.002513
• 摩尔折射率: 130.0441 cm^3
• 极化性: 51.649193 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.27
• LOG S: -3.54
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 11