N-cyclopropyl-N-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}oxolane-2-carboxamide

• ChemBase编号: 385631
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N(C(=O)C1OCCC1)(C1CC1)Cc1cc(OCc2ccncc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCc1ccncc1)CN(C(=O)C1CCCO1)C1CC1
• InChI: InChI=1S/C22H26N2O4/c1-26-19-7-4-17(13-21(19)28-15-16-8-10-23-11-9-16)14-24(18-5-6-18)22(25)20-3-2-12-27-20/h4,7-11,13,18,20H,2-3,5-6,12,14-15H2,1H3
• InChIKey: ICJKCSPLFDUYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}oxolane-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}oxolane-2-carboxamide
• 别名: N-cyclopropyl-N-[4-methoxy-3-(4-pyridinylmethoxy)benzyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.877384
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1379194
• LogD (pH = 7.4): 2.2406635
• Log P: 2.2421918
• 摩尔折射率: 105.2049 cm^3
• 极化性: 41.074318 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -1.69
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7