N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 633084
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc3c(OCCO3)cc2)nocc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)c1nocc1
• InChI: InChI=1S/C20H23N3O5/c24-19(21-15-2-3-17-18(13-15)27-12-11-26-17)4-1-14-5-8-23(9-6-14)20(25)16-7-10-28-22-16/h2-3,7,10,13-14H,1,4-6,8-9,11-12H2,(H,21,24)
• InChIKey: OSVSSBKETPUMCS-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-(1,2-oxazole-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(isoxazol-3-ylcarbonyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.302238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6753492
• LogD (pH = 7.4): 1.6753491
• Log P: 1.6753492
• 摩尔折射率: 102.7925 cm^3
• 极化性: 38.3441 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.43
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5