N-[(3-fluorophenyl)methyl]-4-hydroxy-4-[(2-methoxyacetamido)methyl]azepane-1-carboxamide

• ChemBase编号: 761707
• 分子式: C18H26FN3O4
• 平均质量: 367.4151432
• 单一同位素质量: 367.19073455
• SMILES: C(=O)(N1CCC(CNC(=O)COC)(O)CCC1)NCc1cc(F)ccc1
• Canonical SMILES: COCC(=O)NCC1(O)CCCN(CC1)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C18H26FN3O4/c1-26-12-16(23)21-13-18(25)6-3-8-22(9-7-18)17(24)20-11-14-4-2-5-15(19)10-14/h2,4-5,10,25H,3,6-9,11-13H2,1H3,(H,20,24)(H,21,23)
• InChIKey: GFNMVUZJXJEYQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-4-hydroxy-4-[(2-methoxyacetamido)methyl]azepane-1-carboxamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-4-hydroxy-4-[(2-methoxyacetamido)methyl]azepane-1-carboxamide
• 别名: N-(3-fluorobenzyl)-4-hydroxy-4-{[(methoxyacetyl)amino]methyl}-1-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.76114
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.21869852
• LogD (pH = 7.4): -0.21869856
• Log P: -0.21869838
• 摩尔折射率: 94.7672 cm^3
• 极化性: 36.322052 Å^3
• 极化表面积: 90.9 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: 3
• Log P: -0.19
• LOG S: -3.03
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6