2-{4-[(2-phenylmorpholin-4-yl)methyl]phenoxy}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 488868
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)COc2ccc(CN3CC(OCC3)c3ccccc3)cc2)CCCC1
• Canonical SMILES: O=C(N1CCCC1)COc1ccc(cc1)CN1CCOC(C1)c1ccccc1
• InChI: InChI=1S/C23H28N2O3/c26-23(25-12-4-5-13-25)18-28-21-10-8-19(9-11-21)16-24-14-15-27-22(17-24)20-6-2-1-3-7-20/h1-3,6-11,22H,4-5,12-18H2
• InChIKey: ZENBFYNLYRJDCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-phenylmorpholin-4-yl)methyl]phenoxy}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[(2-phenylmorpholin-4-yl)methyl]phenoxy}-1-(pyrrolidin-1-yl)ethanone
• 别名: 4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzyl]-2-phenylmorpholine

理论计算性质

JChem

• Acid pKa: 16.586693
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2017086
• LogD (pH = 7.4): 2.6562984
• Log P: 2.8469014
• 摩尔折射率: 109.6624 cm^3
• 极化性: 42.818485 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.08
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6