N-(3-{4-[(2-methoxy-2-phenylacetamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-3-(pyridin-3-yl)propanamide

• ChemBase编号: 426132
• 分子式: C28H28N4O4
• 平均质量: 484.54632
• 单一同位素质量: 484.2110554
• SMILES: n1c(oc(c1CNC(=O)C(c1ccccc1)OC)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: COC(c1ccccc1)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)CCc1cccnc1
• InChI: InChI=1S/C28H28N4O4/c1-19-24(18-30-27(34)26(35-2)21-9-4-3-5-10-21)32-28(36-19)22-11-6-12-23(16-22)31-25(33)14-13-20-8-7-15-29-17-20/h3-12,15-17,26H,13-14,18H2,1-2H3,(H,30,34)(H,31,33)
• InChIKey: RRIBGQZJNBZTQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(2-methoxy-2-phenylacetamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-(3-{4-[(2-methoxy-2-phenylacetamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-3-(pyridin-3-yl)propanamide
• 别名: N-{3-[4-({[methoxy(phenyl)acetyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.675203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.134894
• LogD (pH = 7.4): 3.2254858
• Log P: 3.22681
• 摩尔折射率: 147.254 cm^3
• 极化性: 52.615513 Å^3
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.47
• LOG S: -6.12
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 9