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

• ChemBase编号: 340850
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: N(C(=O)CCC=C)(Cc1cnccc1)Cc1cc(OCC2COCC2)c(cc1)OC
• Canonical SMILES: C=CCCC(=O)N(Cc1cccnc1)Cc1ccc(c(c1)OCC1COCC1)OC
• InChI: InChI=1S/C24H30N2O4/c1-3-4-7-24(27)26(16-20-6-5-11-25-14-20)15-19-8-9-22(28-2)23(13-19)30-18-21-10-12-29-17-21/h3,5-6,8-9,11,13-14,21H,1,4,7,10,12,15-18H2,2H3
• InChIKey: HGBIANQRUPUNDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)pent-4-enamide
• IUPAC传统名: N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)pent-4-enamide
• 别名: N-[4-methoxy-3-(tetrahydro-3-furanylmethoxy)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): 2.5651927
• LogD (pH = 7.4): 2.6364458
• Log P: 2.6374552
• 摩尔折射率: 116.7207 cm^3
• 极化性: 45.240437 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 10