2-[(1-ethylpyrrolidin-2-yl)methyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase编号: 720169
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: N1(C(=O)c2c(C1)ccc(c2)C(=O)NCc1nc(on1)C)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CN1Cc2c(C1=O)cc(cc2)C(=O)NCc1noc(n1)C
• InChI: InChI=1S/C20H25N5O3/c1-3-24-8-4-5-16(24)12-25-11-15-7-6-14(9-17(15)20(25)27)19(26)21-10-18-22-13(2)28-23-18/h6-7,9,16H,3-5,8,10-12H2,1-2H3,(H,21,26)
• InChIKey: CWTJUZJPQPOTFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethylpyrrolidin-2-yl)methyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC传统名: 2-[(1-ethylpyrrolidin-2-yl)methyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1H-isoindole-5-carboxamide
• 别名: 2-[(1-ethylpyrrolidin-2-yl)methyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxoisoindoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.884044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.021461
• LogD (pH = 7.4): -0.26369977
• Log P: 1.0039923
• 摩尔折射率: 106.6185 cm^3
• 极化性: 39.14694 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.15
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6