N-methyl-5-oxo-1-(pyridin-3-ylmethyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 331807
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C1(C(=O)N(Cc2noc3c2CCCC3)C)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C20H24N4O3/c1-23(13-17-16-6-2-3-7-18(16)27-22-17)20(26)15-9-19(25)24(12-15)11-14-5-4-8-21-10-14/h4-5,8,10,15H,2-3,6-7,9,11-13H2,1H3
• InChIKey: FWIULUUGGXGEIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-oxo-1-(pyridin-3-ylmethyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-5-oxo-1-(pyridin-3-ylmethyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-methyl-5-oxo-1-(3-pyridinylmethyl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48449188
• LogD (pH = 7.4): 0.5557576
• Log P: 0.5567672
• 摩尔折射率: 100.3579 cm^3
• 极化性: 37.942005 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 0.01
• LOG S: -1.91
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5