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

• ChemBase编号: 439197
• 分子式: C29H27N5O3
• 平均质量: 493.55638
• 单一同位素质量: 493.21138975
• SMILES: n1c(oc(c1CNC(=O)CCc1nc2c([nH]1)cccc2)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccc(cc1)NC(=O)Cc1ccccc1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C29H27N5O3/c1-19-25(18-30-27(35)16-15-26-32-23-9-5-6-10-24(23)33-26)34-29(37-19)21-11-13-22(14-12-21)31-28(36)17-20-7-3-2-4-8-20/h2-14H,15-18H2,1H3,(H,30,35)(H,31,36)(H,32,33)
• InChIKey: MUJXUQCGOXBPQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.81077
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.4346824
• LogD (pH = 7.4): 3.664381
• Log P: 3.6683831
• 摩尔折射率: 151.6574 cm^3
• 极化性: 55.309925 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: 2.96
• LOG S: -7.49
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 9