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

• ChemBase编号: 756436
• 分子式: C30H26F2N2O2
• 平均质量: 484.5364464
• 单一同位素质量: 484.19623452
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)/C=C/c1cccc(c1)F)Cc1ccncc1
• InChI: InChI=1S/C30H26F2N2O2/c31-27-10-7-23(8-11-27)15-18-36-29-6-2-4-26(20-29)22-34(21-25-13-16-33-17-14-25)30(35)12-9-24-3-1-5-28(32)19-24/h1-14,16-17,19-20H,15,18,21-22H2/b12-9+
• InChIKey: YYXVJWYQSWASGJ-FMIVXFBMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.0390387
• LogD (pH = 7.4): 6.147017
• Log P: 6.1486363
• 摩尔折射率: 138.0074 cm^3
• 极化性: 52.032932 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.84
• LOG S: -7.77
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 10