(3aR,7aS)-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide

• ChemBase编号: 776309
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)Nc2cc(c3nnc(o3)CC)ccc2OC)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: CCc1nnc(o1)c1ccc(c(c1)NC(=O)N1C[C@@H]2[C@H](C1)CC=CC2)OC
• InChI: InChI=1S/C20H24N4O3/c1-3-18-22-23-19(27-18)13-8-9-17(26-2)16(10-13)21-20(25)24-11-14-6-4-5-7-15(14)12-24/h4-5,8-10,14-15H,3,6-7,11-12H2,1-2H3,(H,21,25)/t14-,15+
• InChIKey: GKEYIIVANLUGEO-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide
• IUPAC传统名: (3aR,7aS)-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
• 别名: (3aR*,7aS*)-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-1,3,3a,4,7,7a-hexahydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.709153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1961346
• LogD (pH = 7.4): 2.1961148
• Log P: 2.196135
• 摩尔折射率: 115.9497 cm^3
• 极化性: 39.055458 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.59
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4