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

• ChemBase编号: 362945
• 分子式: C26H32N4O5
• 平均质量: 480.55608
• 单一同位素质量: 480.23727014
• SMILES: n1c(oc(c1CNC(=O)C1N(C)CCCCC1)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)C1CCCCCN1C)C
• InChI: InChI=1S/C26H32N4O5/c1-17-21(15-27-24(31)22-7-5-4-6-14-30(22)2)29-26(34-17)18-8-10-19(11-9-18)28-25(32)23-13-12-20(35-23)16-33-3/h8-13,22H,4-7,14-16H2,1-3H3,(H,27,31)(H,28,32)
• InChIKey: KJLUICRLKFQTRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-1-methylazepane-2-carboxamide
• IUPAC传统名: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-1-methylazepane-2-carboxamide
• 别名: N-{[2-(4-{[5-(methoxymethyl)-2-furoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.962563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17723179
• LogD (pH = 7.4): 1.9204457
• Log P: 2.5118546
• 摩尔折射率: 143.7 cm^3
• 极化性: 50.795715 Å^3
• 极化表面积: 109.84 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: 7
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.73
• 极化表面积: 109.84 Å^2
• 可自由旋转的化学键: 7