2-[(4-chlorophenyl)methyl]-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 408645
• 分子式: C23H23ClN4O2
• 平均质量: 422.90732
• 单一同位素质量: 422.15095368
• SMILES: n1(nc(cc1C)C)CC(NC(=O)c1cc2nc(oc2cc1)Cc1ccc(Cl)cc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1ccc2c(c1)nc(o2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H23ClN4O2/c1-14-10-16(3)28(27-14)13-15(2)25-23(29)18-6-9-21-20(12-18)26-22(30-21)11-17-4-7-19(24)8-5-17/h4-10,12,15H,11,13H2,1-3H3,(H,25,29)
• InChIKey: BJJADISDWPVHAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide
• 别名: 2-(4-chlorobenzyl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.576215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9297557
• LogD (pH = 7.4): 3.932681
• Log P: 3.9327185
• 摩尔折射率: 127.818 cm^3
• 极化性: 45.324932 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.46
• LOG S: -7.25
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6