N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-2-methyl-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 638321
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: N(C(=O)C(C)C)(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1COCC1)CN(C(=O)C(C)C)Cc1cccnc1
• InChI: InChI=1S/C22H28N2O4/c1-16(2)22(25)24(14-18-5-4-9-23-12-18)13-17-6-7-20(21(11-17)26-3)28-19-8-10-27-15-19/h4-7,9,11-12,16,19H,8,10,13-15H2,1-3H3
• InChIKey: ZGHZBISLNLTENN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-2-methyl-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-2-methyl-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-2-methyl-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4054813
• LogD (pH = 7.4): 2.4767342
• Log P: 2.4777436
• 摩尔折射率: 107.0655 cm^3
• 极化性: 41.801365 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: 1.27
• LOG S: -1.97
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6