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

• ChemBase编号: 349384
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: n1c(oc(c1CNC(=O)C1CC=CCC1)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)C1CCC=CC1)CCc1cccnc1
• InChI: InChI=1S/C26H28N4O3/c1-18-23(17-28-25(32)20-8-3-2-4-9-20)30-26(33-18)21-10-5-11-22(15-21)29-24(31)13-12-19-7-6-14-27-16-19/h2-3,5-7,10-11,14-16,20H,4,8-9,12-13,17H2,1H3,(H,28,32)(H,29,31)
• InChIKey: JNEHBDXLRRZUKG-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]cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]cyclohex-3-ene-1-carboxamide
• 别名: N-{[5-methyl-2-(3-{[3-(3-pyridinyl)propanoyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.533065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1241665
• LogD (pH = 7.4): 3.21476
• Log P: 3.2160826
• 摩尔折射率: 138.7615 cm^3
• 极化性: 48.73039 Å^3
• 极化表面积: 97.12 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: 2.28
• LOG S: -6.34
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 8