(1R,2R,4R)-N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 620492
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1nc(ccc1c1cc2c(OC(C2)CNC(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)cc1)OC
• Canonical SMILES: COc1ccc(nn1)c1ccc2c(c1)CC(O2)CNC(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C22H23N3O3/c1-27-21-7-5-19(24-25-21)15-4-6-20-16(10-15)11-17(28-20)12-23-22(26)18-9-13-2-3-14(18)8-13/h2-7,10,13-14,17-18H,8-9,11-12H2,1H3,(H,23,26)/t13-,14+,17?,18-/m1/s1
• InChIKey: BPUALDKGPQWLSU-TURZLHOUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-{[5-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.134593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.626824
• LogD (pH = 7.4): 2.6268365
• Log P: 2.6268368
• 摩尔折射率: 107.1547 cm^3
• 极化性: 41.724854 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -5.48
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4