N-[3-({[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase编号: 781967
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: C1(=O)N(CC(C1)NC(=O)Nc1cc(NC(=O)C2CCCC2)ccc1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)NC(=O)Nc1cccc(c1)NC(=O)C1CCCC1
• InChI: InChI=1S/C20H28N4O4/c1-28-10-9-24-13-17(12-18(24)25)23-20(27)22-16-8-4-7-15(11-16)21-19(26)14-5-2-3-6-14/h4,7-8,11,14,17H,2-3,5-6,9-10,12-13H2,1H3,(H,21,26)(H2,22,23,27)
• InChIKey: YJXLKXKVGKYPPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[3-({[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• 别名: N-{3-[({[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.138795
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2044028
• LogD (pH = 7.4): 1.2044021
• Log P: 1.2044028
• 摩尔折射率: 107.1029 cm^3
• 极化性: 40.12921 Å^3
• 极化表面积: 99.77 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: 1.25
• LOG S: -3.1
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7