(2E)-N-cyclopropyl-3-(3-fluorophenyl)-N-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}prop-2-enamide

• ChemBase编号: 361402
• 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)(C1CC1)Cc1cc(OCc2ccncc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCc1ccncc1)CN(C(=O)/C=C/c1cccc(c1)F)C1CC1
• InChI: InChI=1S/C26H25FN2O3/c1-31-24-9-5-21(16-25(24)32-18-20-11-13-28-14-12-20)17-29(23-7-8-23)26(30)10-6-19-3-2-4-22(27)15-19/h2-6,9-16,23H,7-8,17-18H2,1H3/b10-6+
• InChIKey: FHYQNXVUZCQSKW-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-cyclopropyl-3-(3-fluorophenyl)-N-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}prop-2-enamide
• IUPAC传统名: (2E)-N-cyclopropyl-3-(3-fluorophenyl)-N-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}prop-2-enamide
• 别名: (2E)-N-cyclopropyl-3-(3-fluorophenyl)-N-[4-methoxy-3-(4-pyridinylmethoxy)benzyl]acrylamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1964207
• LogD (pH = 7.4): 4.2991652
• Log P: 4.3006935
• 摩尔折射率: 122.0978 cm^3
• 极化性: 46.497658 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.89
• LOG S: -5.74
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8