N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)oxolane-3-carboxamide

• ChemBase编号: 343347
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(N(Cc1ncccc1)CCc1ccccc1)C1COCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CCc1ccccc1)C1COCC1
• InChI: InChI=1S/C19H22N2O2/c22-19(17-10-13-23-15-17)21(14-18-8-4-5-11-20-18)12-9-16-6-2-1-3-7-16/h1-8,11,17H,9-10,12-15H2
• InChIKey: KBSFMAZHKQONDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)oxolane-3-carboxamide
• 别名: N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.133129
• LogD (pH = 7.4): 2.1505878
• Log P: 2.1508152
• 摩尔折射率: 89.5561 cm^3
• 极化性: 34.926178 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 1.53
• LOG S: -1.47
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6