3-methyl-4-{[(oxan-4-yl)carbamoyl]amino}benzamide

• ChemBase编号: 670776
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: C(=O)(Nc1c(cc(C(=O)N)cc1)C)NC1CCOCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)C(=O)N)NC1CCOCC1
• InChI: InChI=1S/C14H19N3O3/c1-9-8-10(13(15)18)2-3-12(9)17-14(19)16-11-4-6-20-7-5-11/h2-3,8,11H,4-7H2,1H3,(H2,15,18)(H2,16,17,19)
• InChIKey: APOWGDVCWFNBMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-{[(oxan-4-yl)carbamoyl]amino}benzamide
• IUPAC传统名: 3-methyl-4-{[(oxan-4-yl)carbamoyl]amino}benzamide
• 别名: 3-methyl-4-{[(tetrahydro-2H-pyran-4-ylamino)carbonyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 13.07811
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.42633379
• LogD (pH = 7.4): 0.4263337
• Log P: 0.4263345
• 摩尔折射率: 77.0895 cm^3
• 极化性: 28.310452 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.69
• LOG S: -1.81
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 3