N-{2-[(dimethylcarbamoyl)methyl]phenyl}-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 668305
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(Nc1c(CC(=O)N(C)C)cccc1)c1c(C2CNCC2)cccc1
• Canonical SMILES: CN(C(=O)Cc1ccccc1NC(=O)c1ccccc1C1CCNC1)C
• InChI: InChI=1S/C21H25N3O2/c1-24(2)20(25)13-15-7-3-6-10-19(15)23-21(26)18-9-5-4-8-17(18)16-11-12-22-14-16/h3-10,16,22H,11-14H2,1-2H3,(H,23,26)
• InChIKey: DMRSDTSKPOGIHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(dimethylcarbamoyl)methyl]phenyl}-2-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-{2-[(dimethylcarbamoyl)methyl]phenyl}-2-(pyrrolidin-3-yl)benzamide
• 别名: N-{2-[2-(dimethylamino)-2-oxoethyl]phenyl}-2-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.154407
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1527076
• LogD (pH = 7.4): -0.780685
• Log P: 2.0817385
• 摩尔折射率: 105.2577 cm^3
• 极化性: 39.59506 Å^3
• 极化表面积: 61.44 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: 0.82
• LOG S: -2.46
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5