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

• ChemBase编号: 375084
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: c1(nc(c(o1)C)CNC(=O)CC1=CCCCC1)c1c(NC(=O)C2OCCC2)cccc1
• Canonical SMILES: O=C(CC1=CCCCC1)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCCO1
• InChI: InChI=1S/C24H29N3O4/c1-16-20(15-25-22(28)14-17-8-3-2-4-9-17)27-24(31-16)18-10-5-6-11-19(18)26-23(29)21-12-7-13-30-21/h5-6,8,10-11,21H,2-4,7,9,12-15H2,1H3,(H,25,28)(H,26,29)
• InChIKey: VQXGNWKWOIZYAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.744237
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.743419
• LogD (pH = 7.4): 2.743404
• Log P: 2.7434225
• 摩尔折射率: 129.6437 cm^3
• 极化性: 45.534657 Å^3
• 极化表面积: 93.46 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: 5
• 质子供体: 2
• Log P: 1.71
• LOG S: -5.54
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7