(2E)-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-{[3-(thiophen-3-ylmethoxy)phenyl]methyl}prop-2-enamide

• ChemBase编号: 718974
• 分子式: C26H26FNO3S
• 平均质量: 451.5529432
• 单一同位素质量: 451.16174292
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)(Cc1cc(OCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: Fc1cccc(c1)/C=C/C(=O)N(Cc1cccc(c1)OCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C26H26FNO3S/c27-23-6-1-4-20(14-23)9-10-26(29)28(17-25-8-3-12-30-25)16-21-5-2-7-24(15-21)31-18-22-11-13-32-19-22/h1-2,4-7,9-11,13-15,19,25H,3,8,12,16-18H2/b10-9+
• InChIKey: WRLZQFVTQHIXFI-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-{[3-(thiophen-3-ylmethoxy)phenyl]methyl}prop-2-enamide
• IUPAC传统名: (2E)-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-{[3-(thiophen-3-ylmethoxy)phenyl]methyl}prop-2-enamide
• 别名: (2E)-3-(3-fluorophenyl)-N-(tetrahydro-2-furanylmethyl)-N-[3-(3-thienylmethoxy)benzyl]acrylamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.409503
• LogD (pH = 7.4): 5.4095035
• Log P: 5.4095035
• 摩尔折射率: 125.9408 cm^3
• 极化性: 47.909344 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.69
• LOG S: -7.01
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9