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

• ChemBase编号: 419192
• 分子式: C29H27FN2O3S
• 平均质量: 502.5996832
• 单一同位素质量: 502.17264195
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)(Cc1cc(c(cc1)OCCc1sccc1)OC)Cc1ncccc1
• Canonical SMILES: COc1cc(ccc1OCCc1cccs1)CN(C(=O)/C=C/c1cccc(c1)F)Cc1ccccn1
• InChI: InChI=1S/C29H27FN2O3S/c1-34-28-19-23(10-12-27(28)35-16-14-26-9-5-17-36-26)20-32(21-25-8-2-3-15-31-25)29(33)13-11-22-6-4-7-24(30)18-22/h2-13,15,17-19H,14,16,20-21H2,1H3/b13-11+
• InChIKey: OJEJTRZNEBRWNF-ACCUITESSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.8249564
• LogD (pH = 7.4): 5.8423896
• Log P: 5.8426166
• 摩尔折射率: 140.7323 cm^3
• 极化性: 53.554317 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.08
• LOG S: -7.4
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 10