(2E)-N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 703247
• 分子式: C22H21N3O2S
• 平均质量: 391.48604
• 单一同位素质量: 391.13544793
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)/C=C/c2sccc2)nc(cc(n1)C)C
• Canonical SMILES: O=C(/C=C/c1cccs1)NCC1Cc2c(O1)c(ccc2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C22H21N3O2S/c1-14-11-15(2)25-22(24-14)19-7-3-5-16-12-17(27-21(16)19)13-23-20(26)9-8-18-6-4-10-28-18/h3-11,17H,12-13H2,1-2H3,(H,23,26)/b9-8+
• InChIKey: SSCPGMZHJWJZKF-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-thienyl)acrylamide

理论计算性质

JChem

• Acid pKa: 15.320392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.121492
• LogD (pH = 7.4): 4.122255
• Log P: 4.122265
• 摩尔折射率: 121.4591 cm^3
• 极化性: 42.623642 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.22
• LOG S: -6.44
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5