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

• ChemBase编号: 371211
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: n1c(oc(c1CNC(=O)CC1CCCC1)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)CC1CCCC1)CCc1cccnc1
• InChI: InChI=1S/C26H30N4O3/c1-18-23(17-28-25(32)14-19-6-2-3-7-19)30-26(33-18)21-9-4-10-22(15-21)29-24(31)12-11-20-8-5-13-27-16-20/h4-5,8-10,13,15-16,19H,2-3,6-7,11-12,14,17H2,1H3,(H,28,32)(H,29,31)
• InChIKey: JYDIKODBTNKHHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.821552
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2301211
• LogD (pH = 7.4): 3.3207147
• Log P: 3.3220372
• 摩尔折射率: 137.619 cm^3
• 极化性: 48.971912 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 2.82
• LOG S: -6.83
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 9