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

• ChemBase编号: 756973
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: c1(nc(c(o1)C)CNC(=O)CCc1nc2c([nH]1)cccc2)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccccc1NC(=O)CC1CCCC1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C28H31N5O3/c1-18-24(17-29-26(34)15-14-25-30-22-12-6-7-13-23(22)31-25)33-28(36-18)20-10-4-5-11-21(20)32-27(35)16-19-8-2-3-9-19/h4-7,10-13,19H,2-3,8-9,14-17H2,1H3,(H,29,34)(H,30,31)(H,32,35)
• InChIKey: JGLUDIZOHJGHTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.771564
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.4578793
• LogD (pH = 7.4): 3.6875746
• Log P: 3.6915784
• 摩尔折射率: 148.1118 cm^3
• 极化性: 54.192776 Å^3
• 极化表面积: 112.91 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: 3
• Log P: 2.48
• LOG S: -7.04
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 9