3-chloro-N-cyclopentyl-4-{[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 406142
• 分子式: C22H26ClN3O4
• 平均质量: 431.91254
• 单一同位素质量: 431.16118401
• SMILES: c1(noc(c1)C)C(=O)N1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H26ClN3O4/c1-14-12-19(25-30-14)22(28)26-10-8-17(9-11-26)29-20-7-6-15(13-18(20)23)21(27)24-16-4-2-3-5-16/h6-7,12-13,16-17H,2-5,8-11H2,1H3,(H,24,27)
• InChIKey: REGHUALKPTXMFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-{[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-{[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-cyclopentyl-4-({1-[(5-methyl-3-isoxazolyl)carbonyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.906469
• LogD (pH = 7.4): 2.9064693
• Log P: 2.9064693
• 摩尔折射率: 114.3268 cm^3
• 极化性: 42.957287 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.789038

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -6.56
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5