N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-(furan-2-ylmethyl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 846115
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)C1CCCN(C1)Cc1ccco1)C
• InChI: InChI=1S/C18H25N3O3/c1-3-15-10-17(24-19-15)12-20(2)18(22)14-6-4-8-21(11-14)13-16-7-5-9-23-16/h5,7,9-10,14H,3-4,6,8,11-13H2,1-2H3
• InChIKey: UTVONZXVMIKIPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-(furan-2-ylmethyl)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-(furan-2-ylmethyl)-N-methylpiperidine-3-carboxamide
• 别名: N-[(3-ethyl-5-isoxazolyl)methyl]-1-(2-furylmethyl)-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1953812
• LogD (pH = 7.4): 0.5547587
• Log P: 1.6852425
• 摩尔折射率: 91.9856 cm^3
• 极化性: 34.96784 Å^3
• 极化表面积: 62.72 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: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.62
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 6