N-{[1-(phenoxymethyl)cyclopropyl]methyl}oxolane-2-carboxamide

• ChemBase编号: 548167
• 分子式: C16H21NO3
• 平均质量: 275.34284
• 单一同位素质量: 275.15214354
• SMILES: C1(CC1)(CNC(=O)C1OCCC1)COc1ccccc1
• Canonical SMILES: O=C(C1CCCO1)NCC1(CC1)COc1ccccc1
• InChI: InChI=1S/C16H21NO3/c18-15(14-7-4-10-19-14)17-11-16(8-9-16)12-20-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,17,18)
• InChIKey: LRNNIPPRNPUNBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(phenoxymethyl)cyclopropyl]methyl}oxolane-2-carboxamide
• IUPAC传统名: N-{[1-(phenoxymethyl)cyclopropyl]methyl}oxolane-2-carboxamide
• 别名: N-{[1-(phenoxymethyl)cyclopropyl]methyl}tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.148729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8489785
• LogD (pH = 7.4): 1.8489785
• Log P: 1.8489785
• 摩尔折射率: 75.477 cm^3
• 极化性: 29.866625 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.15
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6