N-(4-methoxy-2-methylphenyl)-3-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 866190
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)CCN2OCCC2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C22H33N3O4/c1-17-15-19(28-2)7-8-20(17)23-21(26)9-6-18-5-3-11-24(16-18)22(27)10-13-25-12-4-14-29-25/h7-8,15,18H,3-6,9-14,16H2,1-2H3,(H,23,26)
• InChIKey: FSIILRPKAZPSQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-3-yl}propanamide
• 别名: 3-{1-[3-(2-isoxazolidinyl)propanoyl]-3-piperidinyl}-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6211956
• LogD (pH = 7.4): 1.6213593
• Log P: 1.6213614
• 摩尔折射率: 113.499 cm^3
• 极化性: 43.570538 Å^3
• 极化表面积: 71.11 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: 1.79
• LOG S: -3.03
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7