N-(1,2-oxazol-3-ylmethyl)-4-(pyrrolidin-1-ylmethyl)benzamide

• ChemBase编号: 428985
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1c(cco1)CNC(=O)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1)NCc1nocc1
• InChI: InChI=1S/C16H19N3O2/c20-16(17-11-15-7-10-21-18-15)14-5-3-13(4-6-14)12-19-8-1-2-9-19/h3-7,10H,1-2,8-9,11-12H2,(H,17,20)
• InChIKey: GDFCGZOCTKTQKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-3-ylmethyl)-4-(pyrrolidin-1-ylmethyl)benzamide
• IUPAC传统名: N-(1,2-oxazol-3-ylmethyl)-4-(pyrrolidin-1-ylmethyl)benzamide
• 别名: N-(isoxazol-3-ylmethyl)-4-(pyrrolidin-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.631157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6760265
• LogD (pH = 7.4): -0.12419707
• Log P: 1.5652468
• 摩尔折射率: 81.6492 cm^3
• 极化性: 30.579805 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.95
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5