N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]-4-(2-methylpropyl)benzamide

• ChemBase编号: 392262
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: n1c(oc(c1CNC(=O)c1ccc(cc1)CC(C)C)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)CCc1cccnc1)C
• InChI: InChI=1S/C30H32N4O3/c1-20(2)16-22-9-12-24(13-10-22)29(36)32-19-27-21(3)37-30(34-27)25-7-4-8-26(17-25)33-28(35)14-11-23-6-5-15-31-18-23/h4-10,12-13,15,17-18,20H,11,14,16,19H2,1-3H3,(H,32,36)(H,33,35)
• InChIKey: XTODONWYLMQSPN-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]-4-(2-methylpropyl)benzamide
• IUPAC传统名: N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]-4-(2-methylpropyl)benzamide
• 别名: 4-isobutyl-N-{[5-methyl-2-(3-{[3-(3-pyridinyl)propanoyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.811252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.9163384
• LogD (pH = 7.4): 5.006932
• Log P: 5.0082545
• 摩尔折射率: 155.905 cm^3
• 极化性: 55.31804 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.57
• LOG S: -8.42
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 9