5-(1H-1,3-benzodiazol-1-ylmethyl)-N-{[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 591450
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(noc(c1)Cn1cnc2c1cccc2)C(=O)NCC1CN(C(=O)C1)C(C)C
• Canonical SMILES: CC(N1CC(CC1=O)CNC(=O)c1noc(c1)Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C20H23N5O3/c1-13(2)25-10-14(7-19(25)26)9-21-20(27)17-8-15(28-23-17)11-24-12-22-16-5-3-4-6-18(16)24/h3-6,8,12-14H,7,9-11H2,1-2H3,(H,21,27)
• InChIKey: XMMTZRRXQWNYPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-{[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[(1-isopropyl-5-oxopyrrolidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[(1-isopropyl-5-oxopyrrolidin-3-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3279295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57568157
• LogD (pH = 7.4): 0.8526103
• Log P: 0.8582441
• 摩尔折射率: 103.7626 cm^3
• 极化性: 40.0512 Å^3
• 极化表面积: 93.26 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: 0.03
• LOG S: -3.32
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6