3,5-dimethoxy-N-{[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 738218
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: c1(C(=O)N2CC(CNC(=O)c3cc(cc(c3)OC)OC)CCC2)noc(c1)C
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C20H25N3O5/c1-13-7-18(22-28-13)20(25)23-6-4-5-14(12-23)11-21-19(24)15-8-16(26-2)10-17(9-15)27-3/h7-10,14H,4-6,11-12H2,1-3H3,(H,21,24)
• InChIKey: FMLBZKFTQPPPGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.219591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2922089
• LogD (pH = 7.4): 1.292209
• Log P: 1.292209
• 摩尔折射率: 104.2912 cm^3
• 极化性: 38.786057 Å^3
• 极化表面积: 93.9 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: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -4.73
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 4