2-[2-(morpholin-4-ylmethyl)phenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 412914
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(nc2c(cc1C#N)CCCC2)Oc1c(CN2CCOCC2)cccc1
• Canonical SMILES: N#Cc1cc2CCCCc2nc1Oc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C21H23N3O2/c22-14-18-13-16-5-1-3-7-19(16)23-21(18)26-20-8-4-2-6-17(20)15-24-9-11-25-12-10-24/h2,4,6,8,13H,1,3,5,7,9-12,15H2
• InChIKey: VEQYDHQVMHVAEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(morpholin-4-ylmethyl)phenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-[2-(morpholin-4-ylmethyl)phenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-[2-(morpholin-4-ylmethyl)phenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0500066
• LogD (pH = 7.4): 3.7337244
• Log P: 3.7554808
• 摩尔折射率: 100.8526 cm^3
• 极化性: 38.770523 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: 3.11
• LOG S: -3.66
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 4