4-(2-fluorobenzoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]morpholine-2-carboxamide

• ChemBase编号: 631342
• 分子式: C17H21FN4O4
• 平均质量: 364.3714432
• 单一同位素质量: 364.15468339
• SMILES: C(=O)(N1CC(C(=O)NCCN2C(=O)NCC2)OCC1)c1c(F)cccc1
• Canonical SMILES: O=C(C1OCCN(C1)C(=O)c1ccccc1F)NCCN1CCNC1=O
• InChI: InChI=1S/C17H21FN4O4/c18-13-4-2-1-3-12(13)16(24)22-9-10-26-14(11-22)15(23)19-5-7-21-8-6-20-17(21)25/h1-4,14H,5-11H2,(H,19,23)(H,20,25)
• InChIKey: WIRVKHUHQAPGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorobenzoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]morpholine-2-carboxamide
• IUPAC传统名: 4-(2-fluorobenzoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]morpholine-2-carboxamide
• 别名: 4-(2-fluorobenzoyl)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.594606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.73374283
• LogD (pH = 7.4): -0.733743
• Log P: -0.7337428
• 摩尔折射率: 90.6642 cm^3
• 极化性: 34.215374 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.86
• LOG S: -1.58
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5