N1-(3-methoxy-4-methylphenyl)-N3-methylpyrrolidine-1,3-dicarboxamide

• ChemBase编号: 528375
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: C(=O)(N1CC(C(=O)NC)CC1)Nc1cc(c(cc1)C)OC
• Canonical SMILES: CNC(=O)C1CCN(C1)C(=O)Nc1ccc(c(c1)OC)C
• InChI: InChI=1S/C15H21N3O3/c1-10-4-5-12(8-13(10)21-3)17-15(20)18-7-6-11(9-18)14(19)16-2/h4-5,8,11H,6-7,9H2,1-3H3,(H,16,19)(H,17,20)
• InChIKey: SJRULRNAXXOTSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(3-methoxy-4-methylphenyl)-N3-methylpyrrolidine-1,3-dicarboxamide
• IUPAC传统名: N1-(3-methoxy-4-methylphenyl)-N3-methylpyrrolidine-1,3-dicarboxamide
• 别名: N~1~-(3-methoxy-4-methylphenyl)-N~3~-methylpyrrolidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.384866
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.88169575
• LogD (pH = 7.4): 0.8816954
• Log P: 0.8816958
• 摩尔折射率: 81.2413 cm^3
• 极化性: 30.34018 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.62
• LOG S: -1.85
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3