3-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-[3-(hydroxymethyl)-2-methylphenyl]benzamide

• ChemBase编号: 580120
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: C(=O)(Nc1c(c(CO)ccc1)C)c1cc(CN2CC=CC2)ccc1
• Canonical SMILES: OCc1cccc(c1C)NC(=O)c1cccc(c1)CN1CC=CC1
• InChI: InChI=1S/C20H22N2O2/c1-15-18(14-23)8-5-9-19(15)21-20(24)17-7-4-6-16(12-17)13-22-10-2-3-11-22/h2-9,12,23H,10-11,13-14H2,1H3,(H,21,24)
• InChIKey: BIXGKGDCFMUJHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-[3-(hydroxymethyl)-2-methylphenyl]benzamide
• IUPAC传统名: 3-(2,5-dihydropyrrol-1-ylmethyl)-N-[3-(hydroxymethyl)-2-methylphenyl]benzamide
• 别名: 3-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-[3-(hydroxymethyl)-2-methylphenyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.994021
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0903571
• LogD (pH = 7.4): 2.7386005
• Log P: 3.1082897
• 摩尔折射率: 100.3409 cm^3
• 极化性: 36.927402 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: 1.59
• LOG S: -2.91
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5