N-({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 570933
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: n1c(oc(c1CNC(=O)C1CN(c2ncccc2)CCC1)C)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1)c1oc(c(n1)CNC(=O)C1CCCN(C1)c1ccccn1)C)C
• InChI: InChI=1S/C27H33N5O3/c1-18(2)14-25(33)30-22-10-6-8-20(15-22)27-31-23(19(3)35-27)16-29-26(34)21-9-7-13-32(17-21)24-11-4-5-12-28-24/h4-6,8,10-12,15,18,21H,7,9,13-14,16-17H2,1-3H3,(H,29,34)(H,30,33)
• InChIKey: JSABVZKEIDQIRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-[(5-methyl-2-{3-[(3-methylbutanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-1-(2-pyridinyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.463985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.866102
• LogD (pH = 7.4): 3.7021441
• Log P: 3.7458284
• 摩尔折射率: 147.2806 cm^3
• 极化性: 51.956497 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: 5
• 质子供体: 2
• Log P: 3.59
• LOG S: -7.43
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 7