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

• ChemBase编号: 358837
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: c1(nc(c(o1)C)CNC(=O)CCC1CCCC1)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccccc1NC(=O)Cc1ccccc1)CCC1CCCC1
• InChI: InChI=1S/C27H31N3O3/c1-19-24(18-28-25(31)16-15-20-9-5-6-10-20)30-27(33-19)22-13-7-8-14-23(22)29-26(32)17-21-11-3-2-4-12-21/h2-4,7-8,11-14,20H,5-6,9-10,15-18H2,1H3,(H,28,31)(H,29,32)
• InChIKey: OBDRLAXCICNQSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.579314
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.539706
• LogD (pH = 7.4): 4.5397067
• Log P: 4.5397096
• 摩尔折射率: 139.7759 cm^3
• 极化性: 49.87571 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.26
• LOG S: -6.9
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 9