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

• ChemBase编号: 763754
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N(C(=O)CCC=C)(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: C=CCCC(=O)N(Cc1cccnc1)Cc1ccc(c(c1)OC)OC1COCC1
• InChI: InChI=1S/C23H28N2O4/c1-3-4-7-23(26)25(16-19-6-5-11-24-14-19)15-18-8-9-21(22(13-18)27-2)29-20-10-12-28-17-20/h3,5-6,8-9,11,13-14,20H,1,4,7,10,12,15-17H2,2H3
• InChIKey: MORVBQUUCZEGPN-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)pent-4-enamide
• IUPAC传统名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)pent-4-enamide
• 别名: N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-N-(3-pyridinylmethyl)-4-pentenamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4476442
• LogD (pH = 7.4): 2.518897
• Log P: 2.5199065
• 摩尔折射率: 111.7371 cm^3
• 极化性: 43.399197 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.08
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9