N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-4-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]benzamide

• ChemBase编号: 482456
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(NC(=O)c2ccc(CN3C(C=CC3)CCC)cc2)c([nH]c(=O)cc1C)C
• Canonical SMILES: CCCC1C=CCN1Cc1ccc(cc1)C(=O)Nc1c(C)cc(=O)[nH]c1C
• InChI: InChI=1S/C22H27N3O2/c1-4-6-19-7-5-12-25(19)14-17-8-10-18(11-9-17)22(27)24-21-15(2)13-20(26)23-16(21)3/h5,7-11,13,19H,4,6,12,14H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: MJZYJAGUMCKQLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-4-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]benzamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-4-[(2-propyl-2,5-dihydropyrrol-1-yl)methyl]benzamide
• 别名: N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-4-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.044638
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.40061417
• LogD (pH = 7.4): 1.2107917
• Log P: 2.779876
• 摩尔折射率: 112.2466 cm^3
• 极化性: 41.335083 Å^3
• 极化表面积: 61.44 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: 1.85
• LOG S: -3.45
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6