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

• ChemBase编号: 414789
• 分子式: C28H25FN2O2S
• 平均质量: 472.5737032
• 单一同位素质量: 472.16207727
• SMILES: N(C(=O)/C=C/c1sccc1)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)/C=C/c1cccs1)Cc1ccncc1
• InChI: InChI=1S/C28H25FN2O2S/c29-25-8-6-22(7-9-25)14-17-33-26-4-1-3-24(19-26)21-31(20-23-12-15-30-16-13-23)28(32)11-10-27-5-2-18-34-27/h1-13,15-16,18-19H,14,17,20-21H2/b11-10+
• InChIKey: WOIMNQWXGXYAIQ-ZHACJKMWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.8092184
• LogD (pH = 7.4): 5.9171963
• Log P: 5.918816
• 摩尔折射率: 134.6809 cm^3
• 极化性: 51.035072 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: 5.34
• LOG S: -7.23
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 10