N-(4-{[ethyl(oxan-4-ylmethyl)carbamoyl]methoxy}phenyl)propanamide

• ChemBase编号: 445572
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C(=O)(N(CC1CCOCC1)CC)COc1ccc(NC(=O)CC)cc1
• Canonical SMILES: CCN(C(=O)COc1ccc(cc1)NC(=O)CC)CC1CCOCC1
• InChI: InChI=1S/C19H28N2O4/c1-3-18(22)20-16-5-7-17(8-6-16)25-14-19(23)21(4-2)13-15-9-11-24-12-10-15/h5-8,15H,3-4,9-14H2,1-2H3,(H,20,22)
• InChIKey: JQPRSAYWYGRGEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[ethyl(oxan-4-ylmethyl)carbamoyl]methoxy}phenyl)propanamide
• IUPAC传统名: N-(4-{[ethyl(oxan-4-ylmethyl)carbamoyl]methoxy}phenyl)propanamide
• 别名: N-(4-{2-[ethyl(tetrahydro-2H-pyran-4-ylmethyl)amino]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.760793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6508083
• LogD (pH = 7.4): 1.6508083
• Log P: 1.6508083
• 摩尔折射率: 97.7534 cm^3
• 极化性: 37.325855 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.22
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8