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

• ChemBase编号: 724672
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)C2CC=CCC2)nc(cc(n1)C)C
• Canonical SMILES: O=C(C1CCC=CC1)NCC1Cc2c(O1)c(ccc2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C22H25N3O2/c1-14-11-15(2)25-21(24-14)19-10-6-9-17-12-18(27-20(17)19)13-23-22(26)16-7-4-3-5-8-16/h3-4,6,9-11,16,18H,5,7-8,12-13H2,1-2H3,(H,23,26)
• InChIKey: QITARNAAFILWLW-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}cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide
• 别名: N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.449933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4510937
• LogD (pH = 7.4): 3.4518557
• Log P: 3.4518654
• 摩尔折射率: 116.4718 cm^3
• 极化性: 40.94647 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.36
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4