N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 608890
• 分子式: C21H25N3O5
• 平均质量: 399.4403
• 单一同位素质量: 399.17942092
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc3c(OCCO3)cc2)c(nco1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)c1ocnc1C
• InChI: InChI=1S/C21H25N3O5/c1-14-20(29-13-22-14)21(26)24-8-6-15(7-9-24)2-5-19(25)23-16-3-4-17-18(12-16)28-11-10-27-17/h3-4,12-13,15H,2,5-11H2,1H3,(H,23,25)
• InChIKey: BLBGUTLULSVZIO-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-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-4-piperidinyl}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): 0.918216
• LogD (pH = 7.4): 0.9182161
• Log P: 0.9182161
• 摩尔折射率: 106.9009 cm^3
• 极化性: 40.096416 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: 1.15
• LOG S: -4.69
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5