N-[3-(4-methoxyphenyl)propyl]-6-(1,2-oxazinan-2-yl)pyridine-3-carboxamide

• ChemBase编号: 819375
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)OCCCC1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1CCCCO1
• InChI: InChI=1S/C20H25N3O3/c1-25-18-9-6-16(7-10-18)5-4-12-21-20(24)17-8-11-19(22-15-17)23-13-2-3-14-26-23/h6-11,15H,2-5,12-14H2,1H3,(H,21,24)
• InChIKey: RPVGPWNLXPYUDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methoxyphenyl)propyl]-6-(1,2-oxazinan-2-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-methoxyphenyl)propyl]-6-(1,2-oxazinan-2-yl)pyridine-3-carboxamide
• 别名: N-[3-(4-methoxyphenyl)propyl]-6-(1,2-oxazinan-2-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.335503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2387826
• LogD (pH = 7.4): 3.2399747
• Log P: 3.23999
• 摩尔折射率: 111.4373 cm^3
• 极化性: 38.364513 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: 3.07
• LOG S: -5.17
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6