5-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]isoquinoline

• ChemBase编号: 490623
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c1(Oc2c3c(cncc3)ccc2)c(ccc(c1)CN1CCCC1)OC
• Canonical SMILES: COc1ccc(cc1Oc1cccc2c1ccnc2)CN1CCCC1
• InChI: InChI=1S/C21H22N2O2/c1-24-20-8-7-16(15-23-11-2-3-12-23)13-21(20)25-19-6-4-5-17-14-22-10-9-18(17)19/h4-10,13-14H,2-3,11-12,15H2,1H3
• InChIKey: ASUFTZYKBSBDOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]isoquinoline
• IUPAC传统名: 5-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]isoquinoline
• 别名: 5-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]isoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.57977265
• LogD (pH = 7.4): 2.3711412
• Log P: 3.4348602
• 摩尔折射率: 99.139 cm^3
• 极化性: 39.84508 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.88
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5