2-methoxy-4,6-dimethyl-5-[3-(morpholin-4-ylmethyl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 581433
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c(c(c(nc1OC)C)c1cc(CN2CCOCC2)ccc1)C)C#N
• Canonical SMILES: COc1nc(C)c(c(c1C#N)C)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H23N3O2/c1-14-18(12-21)20(24-3)22-15(2)19(14)17-6-4-5-16(11-17)13-23-7-9-25-10-8-23/h4-6,11H,7-10,13H2,1-3H3
• InChIKey: SEKDWQOJDSQORZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4,6-dimethyl-5-[3-(morpholin-4-ylmethyl)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4,6-dimethyl-5-[3-(morpholin-4-ylmethyl)phenyl]pyridine-3-carbonitrile
• 别名: 2-methoxy-4,6-dimethyl-5-[3-(morpholin-4-ylmethyl)phenyl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4940861
• LogD (pH = 7.4): 2.8991554
• Log P: 3.063369
• 摩尔折射率: 98.7855 cm^3
• 极化性: 38.970577 Å^3
• 极化表面积: 58.38 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: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.66
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 4