N-(3-methylphenyl)-3-{1-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl}propanamide

• ChemBase编号: 518286
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(ccc2)C)ON=C(C1)C(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C22H31N3O3/c1-15(2)19-14-20(28-24-19)22(27)25-11-9-17(10-12-25)7-8-21(26)23-18-6-4-5-16(3)13-18/h4-6,13,15,17,20H,7-12,14H2,1-3H3,(H,23,26)
• InChIKey: OVOUBNRPAUSUQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylphenyl)-3-{1-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl}propanamide
• IUPAC传统名: 3-[1-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-{1-[(3-isopropyl-4,5-dihydro-5-isoxazolyl)carbonyl]-4-piperidinyl}-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.189984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6444504
• LogD (pH = 7.4): 3.6597388
• Log P: 3.6599374
• 摩尔折射率: 110.1625 cm^3
• 极化性: 42.087532 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.84
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 5