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

• ChemBase编号: 377097
• 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)CCC(C)C)c1c(NC(=O)C2OCCC2)cccc1
• Canonical SMILES: CC(CCC(=O)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCCO1)C
• InChI: InChI=1S/C22H29N3O4/c1-14(2)10-11-20(26)23-13-18-15(3)29-22(25-18)16-7-4-5-8-17(16)24-21(27)19-9-6-12-28-19/h4-5,7-8,14,19H,6,9-13H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: QQWQFTMQOKAMIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.747782
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.723587
• LogD (pH = 7.4): 2.723572
• Log P: 2.7235906
• 摩尔折射率: 121.3939 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: 1.33
• LOG S: -4.83
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7