N-(prop-2-en-1-yl)-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}aniline

• ChemBase编号: 426370
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2c(NCC=C)cccc2)CCC1
• Canonical SMILES: C=CCNc1ccccc1C(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C19H24N4O2/c1-4-11-20-15-9-6-5-8-14(15)19(24)23-12-7-10-16(23)18-21-17(13(2)3)22-25-18/h4-6,8-9,13,16,20H,1,7,10-12H2,2-3H3
• InChIKey: TZCJPBPVOIVTES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(prop-2-en-1-yl)-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}aniline
• IUPAC传统名: 2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-N-(prop-2-en-1-yl)aniline
• 别名: N-allyl-2-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}aniline

理论计算性质

JChem

• Acid pKa: 17.91566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1190567
• LogD (pH = 7.4): 4.11958
• Log P: 4.1195865
• 摩尔折射率: 99.9541 cm^3
• 极化性: 36.375374 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.07
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6