N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 449605
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)c2oc(cc2)COC)nc(cc(n1)C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NCC1Cc2c(O1)c(ccc2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C22H23N3O4/c1-13-9-14(2)25-21(24-13)18-6-4-5-15-10-17(29-20(15)18)11-23-22(26)19-8-7-16(28-19)12-27-3/h4-9,17H,10-12H2,1-3H3,(H,23,26)
• InChIKey: UNVKUSPRHDXSCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.841713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.24652
• LogD (pH = 7.4): 2.24728
• Log P: 2.2472897
• 摩尔折射率: 118.659 cm^3
• 极化性: 41.49442 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.11
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5