4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(pyridin-3-yl)morpholine

• ChemBase编号: 462737
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: O1c2c(CC1(C)C)cc(CN1CC(c3cnccc3)OCC1)cc2
• Canonical SMILES: CC1(C)Oc2c(C1)cc(cc2)CN1CCOC(C1)c1cccnc1
• InChI: InChI=1S/C20H24N2O2/c1-20(2)11-17-10-15(5-6-18(17)24-20)13-22-8-9-23-19(14-22)16-4-3-7-21-12-16/h3-7,10,12,19H,8-9,11,13-14H2,1-2H3
• InChIKey: QDBNRAIBEJVSSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(pyridin-3-yl)morpholine
• IUPAC传统名: 4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-(pyridin-3-yl)morpholine
• 别名: 4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-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): 1.592075
• LogD (pH = 7.4): 2.7587984
• Log P: 2.842079
• 摩尔折射率: 94.6309 cm^3
• 极化性: 36.95193 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -1.51
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3