2-(3-{[(oxan-4-yl)carbamoyl]amino}phenyl)acetamide

• ChemBase编号: 779801
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: C(=O)(Nc1cc(CC(=O)N)ccc1)NC1CCOCC1
• Canonical SMILES: O=C(Nc1cccc(c1)CC(=O)N)NC1CCOCC1
• InChI: InChI=1S/C14H19N3O3/c15-13(18)9-10-2-1-3-12(8-10)17-14(19)16-11-4-6-20-7-5-11/h1-3,8,11H,4-7,9H2,(H2,15,18)(H2,16,17,19)
• InChIKey: GJHRIMZIFVORIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.489052
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.106921524
• LogD (pH = 7.4): -0.106921844
• Log P: -0.10692152
• 摩尔折射率: 76.0997 cm^3
• 极化性: 28.592607 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.5
• LOG S: -2.11
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4