N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-2-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 666373
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(c(N2CCCC2)cccc1)C(=O)NCC1ON=C(C1)C(C)C
• Canonical SMILES: CC(C1=NOC(C1)CNC(=O)c1ccccc1N1CCCC1)C
• InChI: InChI=1S/C18H25N3O2/c1-13(2)16-11-14(23-20-16)12-19-18(22)15-7-3-4-8-17(15)21-9-5-6-10-21/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H,19,22)
• InChIKey: TXNALAUQFPCOPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-2-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: N-[(3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(pyrrolidin-1-yl)benzamide
• 别名: N-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)methyl]-2-pyrrolidin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.282777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1155057
• LogD (pH = 7.4): 3.125106
• Log P: 3.1252298
• 摩尔折射率: 91.5444 cm^3
• 极化性: 34.520348 Å^3
• 极化表面积: 53.93 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.03
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 5