N-[3-(4-methoxyphenyl)propyl]-6-(1,4-oxazepan-4-yl)pyridine-3-carboxamide

• ChemBase编号: 503943
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(ncc(C(=O)NCCCc2ccc(cc2)OC)cc1)N1CCCOCC1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1CCOCCC1
• InChI: InChI=1S/C21H27N3O3/c1-26-19-8-5-17(6-9-19)4-2-11-22-21(25)18-7-10-20(23-16-18)24-12-3-14-27-15-13-24/h5-10,16H,2-4,11-15H2,1H3,(H,22,25)
• InChIKey: QXOVHPUBMUTXSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methoxyphenyl)propyl]-6-(1,4-oxazepan-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-methoxyphenyl)propyl]-6-(1,4-oxazepan-4-yl)pyridine-3-carboxamide
• 别名: N-[3-(4-methoxyphenyl)propyl]-6-(1,4-oxazepan-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.611528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5884976
• LogD (pH = 7.4): 2.6726873
• Log P: 2.6738822
• 摩尔折射率: 106.99 cm^3
• 极化性: 40.210396 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.18
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6