(2E)-3-(3-fluorophenyl)-N-{[3-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)prop-2-enamide

• ChemBase编号: 405481
• 分子式: C26H25FN2O3
• 平均质量: 432.4867032
• 单一同位素质量: 432.18492089
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)(Cc1cc(OC2CCOC2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1cccc(c1)/C=C/C(=O)N(Cc1ccncc1)Cc1cccc(c1)OC1COCC1
• InChI: InChI=1S/C26H25FN2O3/c27-23-5-1-3-20(15-23)7-8-26(30)29(17-21-9-12-28-13-10-21)18-22-4-2-6-24(16-22)32-25-11-14-31-19-25/h1-10,12-13,15-16,25H,11,14,17-19H2/b8-7+
• InChIKey: QBJGNOPWUWSROR-BQYQJAHWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.784429
• LogD (pH = 7.4): 3.8924072
• Log P: 3.8940265
• 摩尔折射率: 122.0335 cm^3
• 极化性: 46.51433 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -5.09
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8