N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 527375
• 分子式: C24H25N3O7
• 平均质量: 467.4712
• 单一同位素质量: 467.16925016
• SMILES: n1c(oc(c1CNC(=O)C1=C(OCCO1)C)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C24H25N3O7/c1-14-19(12-25-23(29)21-15(2)31-10-11-32-21)27-24(33-14)16-4-6-17(7-5-16)26-22(28)20-9-8-18(34-20)13-30-3/h4-9H,10-13H2,1-3H3,(H,25,29)(H,26,28)
• InChIKey: SMGLJOYOABHTDK-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]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: N-{[2-(4-{[5-(methoxymethyl)-2-furoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.952547
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8871507
• LogD (pH = 7.4): 0.8870416
• Log P: 0.8871571
• 摩尔折射率: 135.728 cm^3
• 极化性: 46.791332 Å^3
• 极化表面积: 125.06 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: 8
• 质子供体: 2
• Log P: 1.13
• LOG S: -5.99
• 极化表面积: 125.06 Å^2
• 可自由旋转的化学键: 7