2-butyl-N-[2-(diethylamino)ethyl]-N-ethyl-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 379148
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: n1c2c(oc1CCCC)ccc(C(=O)N(CCN(CC)CC)CC)c2
• Canonical SMILES: CCCCc1nc2c(o1)ccc(c2)C(=O)N(CCN(CC)CC)CC
• InChI: InChI=1S/C20H31N3O2/c1-5-9-10-19-21-17-15-16(11-12-18(17)25-19)20(24)23(8-4)14-13-22(6-2)7-3/h11-12,15H,5-10,13-14H2,1-4H3
• InChIKey: FEPBRTFSWCYUTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-N-[2-(diethylamino)ethyl]-N-ethyl-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-butyl-N-[2-(diethylamino)ethyl]-N-ethyl-1,3-benzoxazole-5-carboxamide
• 别名: 2-butyl-N-[2-(diethylamino)ethyl]-N-ethyl-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.21246758
• LogD (pH = 7.4): 1.7999561
• Log P: 3.4196641
• 摩尔折射率: 102.1294 cm^3
• 极化性: 40.21584 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -3.58
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4