4-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-[4-(hydroxymethyl)phenyl]benzamide

• ChemBase编号: 457160
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: C(=O)(Nc1ccc(cc1)CO)c1ccc(CN2CC=CC2)cc1
• Canonical SMILES: OCc1ccc(cc1)NC(=O)c1ccc(cc1)CN1CC=CC1
• InChI: InChI=1S/C19H20N2O2/c22-14-16-5-9-18(10-6-16)20-19(23)17-7-3-15(4-8-17)13-21-11-1-2-12-21/h1-10,22H,11-14H2,(H,20,23)
• InChIKey: GAROQQZZGBDYOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-[4-(hydroxymethyl)phenyl]benzamide
• IUPAC传统名: 4-(2,5-dihydropyrrol-1-ylmethyl)-N-[4-(hydroxymethyl)phenyl]benzamide
• 别名: 4-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-[4-(hydroxymethyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.022322
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.044874962
• LogD (pH = 7.4): 1.7292584
• Log P: 2.5948684
• 摩尔折射率: 95.2997 cm^3
• 极化性: 35.160492 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -2.98
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5