1-{[(2-fluoro-5-propanamidophenyl)carbamoyl]amino}cycloheptane-1-carboxamide

• ChemBase编号: 786908
• 分子式: C18H25FN4O3
• 平均质量: 364.4145032
• 单一同位素质量: 364.1910689
• SMILES: C(=O)(NC1(C(=O)N)CCCCCC1)Nc1cc(NC(=O)CC)ccc1F
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)NC(=O)NC1(CCCCCC1)C(=O)N)F
• InChI: InChI=1S/C18H25FN4O3/c1-2-15(24)21-12-7-8-13(19)14(11-12)22-17(26)23-18(16(20)25)9-5-3-4-6-10-18/h7-8,11H,2-6,9-10H2,1H3,(H2,20,25)(H,21,24)(H2,22,23,26)
• InChIKey: ODDNBXAOYDXHGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2-fluoro-5-propanamidophenyl)carbamoyl]amino}cycloheptane-1-carboxamide
• IUPAC传统名: 1-{[(2-fluoro-5-propanamidophenyl)carbamoyl]amino}cycloheptane-1-carboxamide
• 别名: 1-[({[2-fluoro-5-(propionylamino)phenyl]amino}carbonyl)amino]cycloheptanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.350346
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.3250613
• LogD (pH = 7.4): 2.3250155
• Log P: 2.3250618
• 摩尔折射率: 97.7625 cm^3
• 极化性: 36.183033 Å^3
• 极化表面积: 113.32 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: 3
• 质子供体: 4
• Log P: 2.14
• LOG S: -3.69
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 5