N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-4-yl}propanamide

• ChemBase编号: 358433
• 分子式: C21H27N3O6
• 平均质量: 417.45558
• 单一同位素质量: 417.1899856
• SMILES: C1(=O)N(CC(=O)N2CCC(CC2)CCC(=O)Nc2cc3c(OCCO3)cc2)CCO1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C21H27N3O6/c25-19(22-16-2-3-17-18(13-16)29-12-11-28-17)4-1-15-5-7-23(8-6-15)20(26)14-24-9-10-30-21(24)27/h2-3,13,15H,1,4-12,14H2,(H,22,25)
• InChIKey: NHNJCBBRTRUOTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-4-yl}propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.302203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.63693804
• LogD (pH = 7.4): 0.636938
• Log P: 0.63693804
• 摩尔折射率: 108.4068 cm^3
• 极化性: 41.53166 Å^3
• 极化表面积: 97.41 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: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.55
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 6