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

• ChemBase编号: 471566
• 分子式: C28H24N4O5
• 平均质量: 496.51396
• 单一同位素质量: 496.17466989
• SMILES: n1c(oc(c1CNC(=O)c1ncc2c(c1)cccc2)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1ncc2c(c1)cccc2
• InChI: InChI=1S/C28H24N4O5/c1-17-24(15-30-26(33)23-13-19-5-3-4-6-20(19)14-29-23)32-28(36-17)18-7-9-21(10-8-18)31-27(34)25-12-11-22(37-25)16-35-2/h3-14H,15-16H2,1-2H3,(H,30,33)(H,31,34)
• InChIKey: BPHQLOYQRCVMDZ-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]isoquinoline-3-carboxamide
• IUPAC传统名: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]isoquinoline-3-carboxamide
• 别名: N-{[2-(4-{[5-(methoxymethyl)-2-furoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-isoquinolinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 119.49 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 2
• Log P: 3.22
• LOG S: -7.33

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 10.963475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1252658
• LogD (pH = 7.4): 3.125181
• Log P: 3.1252942
• 摩尔折射率: 148.3745 cm^3
• 极化性: 53.078514 Å^3
• 极化表面积: 119.49 Å^2