N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide

• ChemBase编号: 482597
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N(C(=O)C1CC1)(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1COCC1)CN(C(=O)C1CC1)Cc1cccnc1
• InChI: InChI=1S/C22H26N2O4/c1-26-21-11-16(4-7-20(21)28-19-8-10-27-15-19)13-24(22(25)18-5-6-18)14-17-3-2-9-23-12-17/h2-4,7,9,11-12,18-19H,5-6,8,10,13-15H2,1H3
• InChIKey: LIPKGXPELBGZHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide
• IUPAC传统名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide
• 别名: N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-N-(3-pyridinylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9417554
• LogD (pH = 7.4): 2.013008
• Log P: 2.0140176
• 摩尔折射率: 105.2633 cm^3
• 极化性: 41.076252 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: 0.79
• LOG S: -2.4
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7