N-(2-{4-[(2-ethylbutanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)oxolane-2-carboxamide

• ChemBase编号: 366296
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(nc(c(o1)C)CNC(=O)C(CC)CC)c1c(NC(=O)C2OCCC2)cccc1
• Canonical SMILES: CCC(C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCCO1)CC
• InChI: InChI=1S/C22H29N3O4/c1-4-15(5-2)20(26)23-13-18-14(3)29-22(25-18)16-9-6-7-10-17(16)24-21(27)19-11-8-12-28-19/h6-7,9-10,15,19H,4-5,8,11-13H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: MDLPAKGKSLJOIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(2-ethylbutanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)oxolane-2-carboxamide
• IUPAC传统名: N-(2-{4-[(2-ethylbutanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)oxolane-2-carboxamide
• 别名: N-[2-(4-{[(2-ethylbutanoyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.744622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9795542
• LogD (pH = 7.4): 2.9795392
• Log P: 2.9795578
• 摩尔折射率: 121.4198 cm^3
• 极化性: 42.825073 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -4.67
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 6