N-(4-butanamido-3-methoxyphenyl)-1-(prop-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 851974
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(Nc1cc(c(NC(=O)CCC)cc1)OC)C1N(CC=C)CCC1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1OC)NC(=O)C1CCCN1CC=C
• InChI: InChI=1S/C19H27N3O3/c1-4-7-18(23)21-15-10-9-14(13-17(15)25-3)20-19(24)16-8-6-12-22(16)11-5-2/h5,9-10,13,16H,2,4,6-8,11-12H2,1,3H3,(H,20,24)(H,21,23)
• InChIKey: SSLODGIAIZVKIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-butanamido-3-methoxyphenyl)-1-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-(4-butanamido-3-methoxyphenyl)-1-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• 别名: 1-allyl-N-[4-(butyrylamino)-3-methoxyphenyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.464662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1748857
• LogD (pH = 7.4): 2.5333166
• Log P: 2.676602
• 摩尔折射率: 101.3531 cm^3
• 极化性: 37.894848 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.52
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8