3-{[(1-ethylpyrrolidin-3-yl)carbamoyl]amino}-N-(2-methoxyethyl)-2-methylbenzamide

• ChemBase编号: 735061
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C(=O)(Nc1c(c(C(=O)NCCOC)ccc1)C)NC1CN(CC1)CC
• Canonical SMILES: COCCNC(=O)c1cccc(c1C)NC(=O)NC1CCN(C1)CC
• InChI: InChI=1S/C18H28N4O3/c1-4-22-10-8-14(12-22)20-18(24)21-16-7-5-6-15(13(16)2)17(23)19-9-11-25-3/h5-7,14H,4,8-12H2,1-3H3,(H,19,23)(H2,20,21,24)
• InChIKey: LRULLZAZXHVASN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-ethylpyrrolidin-3-yl)carbamoyl]amino}-N-(2-methoxyethyl)-2-methylbenzamide
• IUPAC传统名: 3-{[(1-ethylpyrrolidin-3-yl)carbamoyl]amino}-N-(2-methoxyethyl)-2-methylbenzamide
• 别名: 3-({[(1-ethylpyrrolidin-3-yl)amino]carbonyl}amino)-N-(2-methoxyethyl)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.3956785
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8713721
• LogD (pH = 7.4): -0.11292167
• Log P: 0.9655033
• 摩尔折射率: 99.8885 cm^3
• 极化性: 37.17939 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.31
• LOG S: -2.86
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7