5-{2-[(2-phenoxyethyl)amino]ethyl}-1-[(4-phenyloxan-4-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 673316
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: N1(CC2(c3ccccc3)CCOCC2)C(=O)CCC1CCNCCOc1ccccc1
• Canonical SMILES: O=C1CCC(N1CC1(CCOCC1)c1ccccc1)CCNCCOc1ccccc1
• InChI: InChI=1S/C26H34N2O3/c29-25-12-11-23(13-16-27-17-20-31-24-9-5-2-6-10-24)28(25)21-26(14-18-30-19-15-26)22-7-3-1-4-8-22/h1-10,23,27H,11-21H2
• InChIKey: BYQFOMZYCXGCCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(2-phenoxyethyl)amino]ethyl}-1-[(4-phenyloxan-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-{2-[(2-phenoxyethyl)amino]ethyl}-1-[(4-phenyloxan-4-yl)methyl]pyrrolidin-2-one
• 别名: 5-{2-[(2-phenoxyethyl)amino]ethyl}-1-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19579865
• LogD (pH = 7.4): 0.8997605
• Log P: 2.9770315
• 摩尔折射率: 122.7534 cm^3
• 极化性: 48.35775 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -3.36
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10