N-[2-(4-chlorophenyl)ethyl]-N-(pyridin-4-ylmethyl)oxolane-3-carboxamide

• ChemBase编号: 387919
• 分子式: C19H21ClN2O2
• 平均质量: 344.83524
• 单一同位素质量: 344.1291556
• SMILES: C(=O)(N(Cc1ccncc1)CCc1ccc(Cl)cc1)C1COCC1
• Canonical SMILES: Clc1ccc(cc1)CCN(C(=O)C1COCC1)Cc1ccncc1
• InChI: InChI=1S/C19H21ClN2O2/c20-18-3-1-15(2-4-18)7-11-22(13-16-5-9-21-10-6-16)19(23)17-8-12-24-14-17/h1-6,9-10,17H,7-8,11-14H2
• InChIKey: ZSPUKBFWZVGFAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-N-(pyridin-4-ylmethyl)oxolane-3-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-N-(pyridin-4-ylmethyl)oxolane-3-carboxamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-N-(pyridin-4-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): 2.5637844
• LogD (pH = 7.4): 2.6717684
• Log P: 2.673388
• 摩尔折射率: 94.8831 cm^3
• 极化性: 36.78731 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: 2.13
• LOG S: -2.23
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6