2-butyl-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 713930
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1c(noc1C1CCCC1)CN(C(=O)c1cc2nc(oc2cc1)CCCC)C
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N(Cc1noc(n1)C1CCCC1)C
• InChI: InChI=1S/C21H26N4O3/c1-3-4-9-19-22-16-12-15(10-11-17(16)27-19)21(26)25(2)13-18-23-20(28-24-18)14-7-5-6-8-14/h10-12,14H,3-9,13H2,1-2H3
• InChIKey: DXVPJXKBWDBRTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-butyl-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1,3-benzoxazole-5-carboxamide
• 别名: 2-butyl-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.182387
• LogD (pH = 7.4): 4.182388
• Log P: 4.182388
• 摩尔折射率: 105.6458 cm^3
• 极化性: 40.740654 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.4
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 7