6-[3-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-2-carbonitrile

• ChemBase编号: 639424
• 分子式: C18H18ClN3O2
• 平均质量: 343.80742
• 单一同位素质量: 343.10875451
• SMILES: c1(c(cc(cc1OC)Oc1nc(C#N)ccc1)Cl)CN1CCCC1
• Canonical SMILES: N#Cc1cccc(n1)Oc1cc(Cl)c(c(c1)OC)CN1CCCC1
• InChI: InChI=1S/C18H18ClN3O2/c1-23-17-10-14(24-18-6-4-5-13(11-20)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: JWRUDSIIDAXBQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-2-carbonitrile
• IUPAC传统名: 6-[3-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-2-carbonitrile
• 别名: 6-[3-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9979639
• LogD (pH = 7.4): 3.5884652
• Log P: 3.8858323
• 摩尔折射率: 93.1567 cm^3
• 极化性: 35.999126 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: 2.68
• LOG S: -3.25
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 5