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

• ChemBase编号: 378651
• 分子式: C27H28N4O5
• 平均质量: 488.53502
• 单一同位素质量: 488.20597002
• SMILES: n1c(oc(c1CNC(=O)c1cc(N(C)C)ccc1)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C27H28N4O5/c1-17-23(15-28-25(32)19-6-5-7-21(14-19)31(2)3)30-27(35-17)18-8-10-20(11-9-18)29-26(33)24-13-12-22(36-24)16-34-4/h5-14H,15-16H2,1-4H3,(H,28,32)(H,29,33)
• InChIKey: NTTDSMILZWSVKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-({[3-(dimethylamino)phenyl]formamido}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-{4-[4-({[3-(dimethylamino)phenyl]formamido}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{4-[4-({[3-(dimethylamino)benzoyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 10.963528
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0682116
• LogD (pH = 7.4): 3.0754757
• Log P: 3.0756834
• 摩尔折射率: 148.8818 cm^3
• 极化性: 51.303093 Å^3
• 极化表面积: 109.84 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: 2.81
• LOG S: -7.34
• 极化表面积: 109.84 Å^2
• 可自由旋转的化学键: 7