N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)oxolane-3-carboxamide

• ChemBase编号: 399388
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C(=O)(N(Cc1ccncc1)CCCn1cncc1)C1COCC1
• Canonical SMILES: O=C(N(Cc1ccncc1)CCCn1cncc1)C1COCC1
• InChI: InChI=1S/C17H22N4O2/c22-17(16-4-11-23-13-16)21(12-15-2-5-18-6-3-15)9-1-8-20-10-7-19-14-20/h2-3,5-7,10,14,16H,1,4,8-9,11-13H2
• InChIKey: FOJBFCKBOPQTJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)oxolane-3-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)oxolane-3-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6193442
• LogD (pH = 7.4): -0.047189068
• Log P: 0.023095738
• 摩尔折射率: 87.5166 cm^3
• 极化性: 33.587917 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.59
• LOG S: -1.0
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7