4-({[(4,6-dimethylpyridin-3-yl)methyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 485938
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(Nc1ccc(C(=O)NCC2OCCC2)cc1)NCc1c(cc(nc1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCC1CCCO1)NCc1cnc(cc1C)C
• InChI: InChI=1S/C21H26N4O3/c1-14-10-15(2)22-11-17(14)12-24-21(27)25-18-7-5-16(6-8-18)20(26)23-13-19-4-3-9-28-19/h5-8,10-11,19H,3-4,9,12-13H2,1-2H3,(H,23,26)(H2,24,25,27)
• InChIKey: LIRIIPAKANIEPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(4,6-dimethylpyridin-3-yl)methyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-({[(4,6-dimethylpyridin-3-yl)methyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-[({[(4,6-dimethylpyridin-3-yl)methyl]amino}carbonyl)amino]-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.9525175
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.95126814
• LogD (pH = 7.4): 1.7116838
• Log P: 1.7455844
• 摩尔折射率: 108.8126 cm^3
• 极化性: 40.579533 Å^3
• 极化表面积: 92.35 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: 4
• 质子供体: 3
• Log P: 1.39
• LOG S: -1.88
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6