3-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-(2-methoxy-6-methylphenyl)benzamide

• ChemBase编号: 628328
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: N(C(=O)c1cc(CN2CC=CC2)ccc1)c1c(OC)cccc1C
• Canonical SMILES: COc1cccc(c1NC(=O)c1cccc(c1)CN1CC=CC1)C
• InChI: InChI=1S/C20H22N2O2/c1-15-7-5-10-18(24-2)19(15)21-20(23)17-9-6-8-16(13-17)14-22-11-3-4-12-22/h3-10,13H,11-12,14H2,1-2H3,(H,21,23)
• InChIKey: GFOGWOMCJGVWCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-(2-methoxy-6-methylphenyl)benzamide
• IUPAC传统名: 3-(2,5-dihydropyrrol-1-ylmethyl)-N-(2-methoxy-6-methylphenyl)benzamide
• 别名: 3-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-(2-methoxy-6-methylphenyl)benzamide

理论计算性质

JChem

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.758963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7004408
• LogD (pH = 7.4): 3.3485212
• Log P: 3.7179682
• 摩尔折射率: 99.9882 cm^3
• 极化性: 36.992508 Å^3

Provided by Chembridge

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.4