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

• ChemBase编号: 394638
• 分子式: C28H31NO4S
• 平均质量: 477.61504
• 单一同位素质量: 477.19737948
• SMILES: N(C(=O)/C=C/c1ccc(cc1)OC)(Cc1cc(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C28H31NO4S/c1-31-25-10-7-22(8-11-25)9-12-28(30)29(20-27-6-3-15-32-27)19-24-4-2-5-26(18-24)33-16-13-23-14-17-34-21-23/h2,4-5,7-12,14,17-18,21,27H,3,6,13,15-16,19-20H2,1H3/b12-9+
• InChIKey: XFJRLLLTYCSCJB-FMIVXFBMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.397791
• LogD (pH = 7.4): 5.397792
• Log P: 5.397792
• 摩尔折射率: 136.9426 cm^3
• 极化性: 52.5313 Å^3
• 极化表面积: 48.0 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: 5.79
• LOG S: -6.75
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 10