2-[3-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carbonitrile

• ChemBase编号: 820554
• 分子式: C18H18ClN3O2
• 平均质量: 343.80742
• 单一同位素质量: 343.10875451
• SMILES: c1(c(cc(cc1OC)Oc1c(C#N)cccn1)Cl)CN1CCCC1
• Canonical SMILES: COc1cc(cc(c1CN1CCCC1)Cl)Oc1ncccc1C#N
• InChI: InChI=1S/C18H18ClN3O2/c1-23-17-10-14(24-18-13(11-20)5-4-6-21-18)9-16(19)15(17)12-22-7-2-3-8-22/h4-6,9-10H,2-3,7-8,12H2,1H3
• InChIKey: UXSVYQGRZRFNFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carbonitrile
• IUPAC传统名: 2-[3-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carbonitrile
• 别名: 2-[3-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6143568
• LogD (pH = 7.4): 3.2037673
• Log P: 3.4999819
• 摩尔折射率: 93.5287 cm^3
• 极化性: 35.99596 Å^3
• 极化表面积: 58.38 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: 2.6
• LOG S: -3.18
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 5