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

• ChemBase编号: 366523
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2c(C1)ccc(c2)C(=O)NCc1oc(cc1)C)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CN1Cc2c(C1=O)cc(cc2)C(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C22H27N3O3/c1-3-24-10-4-5-18(24)14-25-13-17-8-7-16(11-20(17)22(25)27)21(26)23-12-19-9-6-15(2)28-19/h6-9,11,18H,3-5,10,12-14H2,1-2H3,(H,23,26)
• InChIKey: WZUOEGSTAXWYMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.070768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0651593
• LogD (pH = 7.4): 0.65499365
• Log P: 1.92208
• 摩尔折射率: 109.5916 cm^3
• 极化性: 40.858936 Å^3
• 极化表面积: 65.79 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: 1.83
• LOG S: -3.54
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6