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

• ChemBase编号: 331902
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: n1c(oc(c1CNC(=O)CC1CCCCC1)C)c1cc(NC(=O)c2c(occ2)C)ccc1
• Canonical SMILES: O=C(CC1CCCCC1)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C25H29N3O4/c1-16-21(11-12-31-16)24(30)27-20-10-6-9-19(14-20)25-28-22(17(2)32-25)15-26-23(29)13-18-7-4-3-5-8-18/h6,9-12,14,18H,3-5,7-8,13,15H2,1-2H3,(H,26,29)(H,27,30)
• InChIKey: NZSQKVKUIYNOCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(2-cyclohexylacetamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-2-methylfuran-3-carboxamide
• IUPAC传统名: N-(3-{4-[(2-cyclohexylacetamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-2-methylfuran-3-carboxamide
• 别名: N-[3-(4-{[(cyclohexylacetyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 11.812658
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8993464
• LogD (pH = 7.4): 3.8993351
• Log P: 3.8993511
• 摩尔折射率: 133.3876 cm^3
• 极化性: 46.649952 Å^3
• 极化表面积: 97.37 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: 3.6
• LOG S: -6.67
• 极化表面积: 97.37 Å^2
• 可自由旋转的化学键: 7