N-[(3S)-1-[4-(4-ethoxy-3-methylphenyl)butanoyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 772597
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCCc2cc(c(cc2)OCC)C)C[C@@H](NC(=O)C)CC1
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)N1CC[C@@H](C1)NC(=O)C
• InChI: InChI=1S/C19H28N2O3/c1-4-24-18-9-8-16(12-14(18)2)6-5-7-19(23)21-11-10-17(13-21)20-15(3)22/h8-9,12,17H,4-7,10-11,13H2,1-3H3,(H,20,22)/t17-/m0/s1
• InChIKey: SCKHCEOZYREPEJ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-[4-(4-ethoxy-3-methylphenyl)butanoyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S)-1-[4-(4-ethoxy-3-methylphenyl)butanoyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S)-1-[4-(4-ethoxy-3-methylphenyl)butanoyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.649844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8231635
• LogD (pH = 7.4): 1.8231636
• Log P: 1.8231637
• 摩尔折射率: 94.3964 cm^3
• 极化性: 36.55637 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.24
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7