2-methoxy-4-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carbonitrile

• ChemBase编号: 583100
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(c(Oc2c(cc(CN3CCCC3)cc2)OC)ccnc1OC)C#N
• Canonical SMILES: COc1cc(ccc1Oc1ccnc(c1C#N)OC)CN1CCCC1
• InChI: InChI=1S/C19H21N3O3/c1-23-18-11-14(13-22-9-3-4-10-22)5-6-17(18)25-16-7-8-21-19(24-2)15(16)12-20/h5-8,11H,3-4,9-10,13H2,1-2H3
• InChIKey: GLQAJXFJCIMUCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carbonitrile
• 别名: 2-methoxy-4-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12047176
• LogD (pH = 7.4): 1.6340842
• Log P: 2.738266
• 摩尔折射率: 95.1871 cm^3
• 极化性: 36.634953 Å^3
• 极化表面积: 67.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.67
• 极化表面积: 67.61 Å^2
• 可自由旋转的化学键: 6