2-methoxy-4-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}pyridine-3-carbonitrile

• ChemBase编号: 579850
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(c(N2CC(OCC2)Cc2cc(OC)ccc2)ccnc1OC)C#N
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C19H21N3O3/c1-23-15-5-3-4-14(10-15)11-16-13-22(8-9-25-16)18-6-7-21-19(24-2)17(18)12-20/h3-7,10,16H,8-9,11,13H2,1-2H3
• InChIKey: ULLYKXNWZURNRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}pyridine-3-carbonitrile
• 别名: 2-methoxy-4-[2-(3-methoxybenzyl)-4-morpholinyl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8513496
• LogD (pH = 7.4): 2.8532057
• Log P: 2.8532293
• 摩尔折射率: 95.4035 cm^3
• 极化性: 36.13366 Å^3
• 极化表面积: 67.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.71
• 极化表面积: 67.61 Å^2
• 可自由旋转的化学键: 5