N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)oxolane-2-carboxamide

• ChemBase编号: 671176
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N(C(=O)C1OCCC1)(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)C1CCCO1)Cc1ccncc1)C
• InChI: InChI=1S/C22H28N2O3/c1-17(2)16-27-20-7-5-18(6-8-20)14-24(15-19-9-11-23-12-10-19)22(25)21-4-3-13-26-21/h5-12,17,21H,3-4,13-16H2,1-2H3
• InChIKey: JWRZCFWSBGBSKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)oxolane-2-carboxamide
• IUPAC传统名: N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)oxolane-2-carboxamide
• 别名: N-(4-isobutoxybenzyl)-N-(4-pyridinylmethyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.864756
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0690017
• LogD (pH = 7.4): 3.1769822
• Log P: 3.1786017
• 摩尔折射率: 105.2747 cm^3
• 极化性: 41.120712 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.07
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7