N-[(4-chlorophenyl)(pyridin-4-yl)methyl]oxolane-2-carboxamide

• ChemBase编号: 315237
• 分子式: C17H17ClN2O2
• 平均质量: 316.78208
• 单一同位素质量: 316.09785547
• SMILES: N(C(=O)C1OCCC1)C(c1ccc(cc1)Cl)c1ccncc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccncc1)NC(=O)C1CCCO1
• InChI: InChI=1S/C17H17ClN2O2/c18-14-5-3-12(4-6-14)16(13-7-9-19-10-8-13)20-17(21)15-2-1-11-22-15/h3-10,15-16H,1-2,11H2,(H,20,21)
• InChIKey: VEZAGGWLMWFZIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]oxolane-2-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]oxolane-2-carboxamide
• 别名: N-[(4-chlorophenyl)(4-pyridinyl)methyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.7106905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.425821
• LogD (pH = 7.4): 2.530524
• Log P: 2.5321054
• 摩尔折射率: 84.6456 cm^3
• 极化性: 33.105843 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.43
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4