N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide

• ChemBase编号: 374300
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-23(13-18-17-9-5-6-10-19(17)27-22-18)21(26)14-24-12-16(11-20(24)25)15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-14H2,1H3
• InChIKey: TVEZCVNNYRQPFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• 别名: N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.448252
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6480737
• LogD (pH = 7.4): 1.6480746
• Log P: 1.6480746
• 摩尔折射率: 102.4675 cm^3
• 极化性: 38.81902 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.51
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5