N-(2-methylphenyl)-3-{[(pyridin-3-ylmethyl)carbamoyl]methyl}morpholine-4-carboxamide

• ChemBase编号: 479237
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(N1C(CC(=O)NCc2cnccc2)COCC1)Nc1c(C)cccc1
• Canonical SMILES: O=C(CC1COCCN1C(=O)Nc1ccccc1C)NCc1cccnc1
• InChI: InChI=1S/C20H24N4O3/c1-15-5-2-3-7-18(15)23-20(26)24-9-10-27-14-17(24)11-19(25)22-13-16-6-4-8-21-12-16/h2-8,12,17H,9-11,13-14H2,1H3,(H,22,25)(H,23,26)
• InChIKey: QEFTVWNGJHBMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-3-{[(pyridin-3-ylmethyl)carbamoyl]methyl}morpholine-4-carboxamide
• IUPAC传统名: N-(2-methylphenyl)-3-{[(pyridin-3-ylmethyl)carbamoyl]methyl}morpholine-4-carboxamide
• 别名: N-(2-methylphenyl)-3-{2-oxo-2-[(3-pyridinylmethyl)amino]ethyl}-4-morpholinecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.3169669
• Log P: 1.317981
• 摩尔折射率: 103.1356 cm^3
• 极化性: 39.034588 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.54264
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2454418

Provided by Chembridge

• Log P: 0.05
• LOG S: -1.94
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2