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

• ChemBase编号: 543052
• 分子式: C29H29N5O3
• 平均质量: 495.57226
• 单一同位素质量: 495.22703981
• SMILES: c1(nc(c(o1)C)CNC(=O)C(N1CCCC1)c1cnccc1)c1c(NC(=O)c2ccccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccccc1c1oc(c(n1)CNC(=O)C(c1cccnc1)N1CCCC1)C
• InChI: InChI=1S/C29H29N5O3/c1-20-25(19-31-28(36)26(34-16-7-8-17-34)22-12-9-15-30-18-22)33-29(37-20)23-13-5-6-14-24(23)32-27(35)21-10-3-2-4-11-21/h2-6,9-15,18,26H,7-8,16-17,19H2,1H3,(H,31,36)(H,32,35)
• InChIKey: RUCULFRKGOEKPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.739211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8469915
• LogD (pH = 7.4): 3.1509235
• Log P: 3.2734935
• 摩尔折射率: 153.1182 cm^3
• 极化性: 54.544506 Å^3
• 极化表面积: 100.36 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: 6
• 质子供体: 2
• Log P: 1.75
• LOG S: -4.91
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 8