3-butanamido-4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

• ChemBase编号: 692813
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(NC(=O)CCC)cc(C(=O)NCCC2N(CCC2)C)ccc1C
• Canonical SMILES: CCCC(=O)Nc1cc(ccc1C)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C19H29N3O2/c1-4-6-18(23)21-17-13-15(9-8-14(17)2)19(24)20-11-10-16-7-5-12-22(16)3/h8-9,13,16H,4-7,10-12H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: GRPKYDXOWZSOND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butanamido-4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
• IUPAC传统名: 3-butanamido-4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
• 别名: 3-(butyrylamino)-4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.907839
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8469114
• LogD (pH = 7.4): 0.5628443
• Log P: 2.4879673
• 摩尔折射率: 99.2609 cm^3
• 极化性: 37.174034 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: 2.19
• LOG S: -3.48
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7