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

• ChemBase编号: 718274
• 分子式: C26H29N3O5
• 平均质量: 463.52556
• 单一同位素质量: 463.21072104
• SMILES: n1c(oc(c1CNC(=O)CC1=CCCCC1)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)CC1=CCCCC1
• InChI: InChI=1S/C26H29N3O5/c1-17-22(15-27-24(30)14-18-6-4-3-5-7-18)29-26(33-17)19-8-10-20(11-9-19)28-25(31)23-13-12-21(34-23)16-32-2/h6,8-13H,3-5,7,14-16H2,1-2H3,(H,27,30)(H,28,31)
• InChIKey: WISCRFBULSJXJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0099828
• LogD (pH = 7.4): 3.0098763
• Log P: 3.0099893
• 摩尔折射率: 140.41 cm^3
• 极化性: 49.02238 Å^3
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.94
• LOG S: -6.61
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 8