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

• ChemBase编号: 857121
• 分子式: C28H26N4O5
• 平均质量: 498.52984
• 单一同位素质量: 498.19031995
• SMILES: n1c(oc(c1CNC(=O)c1cc2c(OCCO2)cc1)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1oc(c(n1)CNC(=O)c1ccc2c(c1)OCCO2)C)CCc1cccnc1
• InChI: InChI=1S/C28H26N4O5/c1-18-23(17-30-27(34)20-8-9-24-25(15-20)36-13-12-35-24)32-28(37-18)21-5-2-6-22(14-21)31-26(33)10-7-19-4-3-11-29-16-19/h2-6,8-9,11,14-16H,7,10,12-13,17H2,1H3,(H,30,34)(H,31,33)
• InChIKey: SEKZZMXSMNIEKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.747222
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.739893
• LogD (pH = 7.4): 2.8304868
• Log P: 2.831809
• 摩尔折射率: 148.0706 cm^3
• 极化性: 52.34961 Å^3
• 极化表面积: 115.58 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: 2.75
• LOG S: -7.18
• 极化表面积: 115.58 Å^2
• 可自由旋转的化学键: 8