N-methyl-N-[(4-phenoxyphenyl)methyl]oxolane-3-carboxamide

• ChemBase编号: 650374
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: C(=O)(N(Cc1ccc(Oc2ccccc2)cc1)C)C1COCC1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)Oc1ccccc1)C)C1COCC1
• InChI: InChI=1S/C19H21NO3/c1-20(19(21)16-11-12-22-14-16)13-15-7-9-18(10-8-15)23-17-5-3-2-4-6-17/h2-10,16H,11-14H2,1H3
• InChIKey: LJIMDWGWHINVAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-phenoxyphenyl)methyl]oxolane-3-carboxamide
• IUPAC传统名: N-methyl-N-[(4-phenoxyphenyl)methyl]oxolane-3-carboxamide
• 别名: N-methyl-N-(4-phenoxybenzyl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7741687
• LogD (pH = 7.4): 2.7741687
• Log P: 2.7741687
• 摩尔折射率: 89.1084 cm^3
• 极化性: 34.71388 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.86
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5