N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 460378
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(N1CC(OCCC1)CN1CCCCC1)Nc1cc(C(=O)NC)ccc1C
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)N1CCCOC(C1)CN1CCCCC1)C
• InChI: InChI=1S/C21H32N4O3/c1-16-7-8-17(20(26)22-2)13-19(16)23-21(27)25-11-6-12-28-18(15-25)14-24-9-4-3-5-10-24/h7-8,13,18H,3-6,9-12,14-15H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: YKJCIYZQKUZJSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-{2-methyl-5-[(methylamino)carbonyl]phenyl}-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2066345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.209715
• LogD (pH = 7.4): 0.5378105
• Log P: 1.6827376
• 摩尔折射率: 112.1786 cm^3
• 极化性: 41.96845 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.32
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4