N-[5-(dimethylamino)-2-methylphenyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 600944
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C(=O)(N1CC(OCCC1)CN1CCCCC1)Nc1cc(N(C)C)ccc1C
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCCCC1)Nc1cc(ccc1C)N(C)C
• InChI: InChI=1S/C21H34N4O2/c1-17-8-9-18(23(2)3)14-20(17)22-21(26)25-12-7-13-27-19(16-25)15-24-10-5-4-6-11-24/h8-9,14,19H,4-7,10-13,15-16H2,1-3H3,(H,22,26)
• InChIKey: NTNYAZRKNXMWCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(dimethylamino)-2-methylphenyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[5-(dimethylamino)-2-methylphenyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-[5-(dimethylamino)-2-methylphenyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.429323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2406621
• LogD (pH = 7.4): 1.5706611
• Log P: 2.716465
• 摩尔折射率: 112.6321 cm^3
• 极化性: 42.105892 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.46
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4