3-butanamido-N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]benzamide

• ChemBase编号: 792995
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(NC(CN1CCCC1)(C)C)c1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NC(CN1CCCC1)(C)C
• InChI: InChI=1S/C19H29N3O2/c1-4-8-17(23)20-16-10-7-9-15(13-16)18(24)21-19(2,3)14-22-11-5-6-12-22/h7,9-10,13H,4-6,8,11-12,14H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: PHMSHKCYVUSUGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butanamido-N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]benzamide
• IUPAC传统名: 3-butanamido-N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]benzamide
• 别名: 3-(butyrylamino)-N-(1,1-dimethyl-2-pyrrolidin-1-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.791605
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6178815
• LogD (pH = 7.4): 1.0023435
• Log P: 2.5519707
• 摩尔折射率: 98.7411 cm^3
• 极化性: 37.25062 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.17
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7