4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(pyridin-3-yl)morpholine

• ChemBase编号: 641772
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CC(c2cnccc2)OCC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCOC(C1)c1cccnc1
• InChI: InChI=1S/C20H24N2O2/c1-23-19-11-16-5-2-4-15(16)10-18(19)13-22-8-9-24-20(14-22)17-6-3-7-21-12-17/h3,6-7,10-12,20H,2,4-5,8-9,13-14H2,1H3
• InChIKey: TXUMLHHFUSAYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(pyridin-3-yl)morpholine
• IUPAC传统名: 4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(pyridin-3-yl)morpholine
• 别名: 4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-pyridin-3-ylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9904824
• LogD (pH = 7.4): 3.0505075
• Log P: 3.112724
• 摩尔折射率: 95.1455 cm^3
• 极化性: 36.87374 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -1.58
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4