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

• ChemBase编号: 759115
• 分子式: C25H26N4O5
• 平均质量: 462.49774
• 单一同位素质量: 462.19031995
• SMILES: n1c(oc(c1CNC(=O)C1=C(OCCO1)C)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)C1=C(C)OCCO1)CCc1cccnc1
• InChI: InChI=1S/C25H26N4O5/c1-16-21(15-27-24(31)23-17(2)32-11-12-33-23)29-25(34-16)19-6-3-7-20(13-19)28-22(30)9-8-18-5-4-10-26-14-18/h3-7,10,13-14H,8-9,11-12,15H2,1-2H3,(H,27,31)(H,28,30)
• InChIKey: OIYWOUVDQYJBEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: 3-methyl-N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: 3-methyl-N-{[5-methyl-2-(3-{[3-(3-pyridinyl)propanoyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.439885
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1462781
• LogD (pH = 7.4): 1.2368684
• Log P: 1.2381942
• 摩尔折射率: 138.388 cm^3
• 极化性: 48.29655 Å^3
• 极化表面积: 115.58 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 2
• Log P: 1.29
• LOG S: -6.48
• 极化表面积: 115.58 Å^2