(2E)-3-(3-fluorophenyl)-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)prop-2-enamide

• ChemBase编号: 560872
• 分子式: C26H27FN2O3
• 平均质量: 434.5025832
• 单一同位素质量: 434.20057095
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)(Cc1cc(OC(COC)C)ccc1)Cc1ccncc1
• Canonical SMILES: COCC(Oc1cccc(c1)CN(C(=O)/C=C/c1cccc(c1)F)Cc1ccncc1)C
• InChI: InChI=1S/C26H27FN2O3/c1-20(19-31-2)32-25-8-4-6-23(16-25)18-29(17-22-11-13-28-14-12-22)26(30)10-9-21-5-3-7-24(27)15-21/h3-16,20H,17-19H2,1-2H3/b10-9+
• InChIKey: WOYLHCUDKKWPCF-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3-fluorophenyl)-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
• IUPAC传统名: (2E)-3-(3-fluorophenyl)-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
• 别名: (2E)-3-(3-fluorophenyl)-N-[3-(2-methoxy-1-methylethoxy)benzyl]-N-(4-pyridinylmethyl)acrylamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.252802
• LogD (pH = 7.4): 4.3607802
• Log P: 4.3623996
• 摩尔折射率: 123.8857 cm^3
• 极化性: 47.241474 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -5.51
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9