2-methoxy-5-({methyl[(1-phenylpyrrolidin-3-yl)methyl]carbamoyl}amino)benzamide

• ChemBase编号: 539524
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N)cc(NC(=O)N(CC2CN(c3ccccc3)CC2)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1C(=O)N)NC(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C21H26N4O3/c1-24(13-15-10-11-25(14-15)17-6-4-3-5-7-17)21(27)23-16-8-9-19(28-2)18(12-16)20(22)26/h3-9,12,15H,10-11,13-14H2,1-2H3,(H2,22,26)(H,23,27)
• InChIKey: MCIUUNJQJAWFLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-({methyl[(1-phenylpyrrolidin-3-yl)methyl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-methoxy-5-({methyl[(1-phenylpyrrolidin-3-yl)methyl]carbamoyl}amino)benzamide
• 别名: 2-methoxy-5-[({methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.1829405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8417475
• LogD (pH = 7.4): 1.9909701
• Log P: 1.9932469
• 摩尔折射率: 111.0005 cm^3
• 极化性: 40.915478 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.46
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 6