4-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

• ChemBase编号: 359549
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)CC(C1)NCc1cc2c(OCC2)cc1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C22H26N2O3/c1-26-20-5-2-16(3-6-20)8-10-24-15-19(13-22(24)25)23-14-17-4-7-21-18(12-17)9-11-27-21/h2-7,12,19,23H,8-11,13-15H2,1H3
• InChIKey: HRMCOYGOVZCPEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 4-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
• 别名: 4-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31600004
• LogD (pH = 7.4): 1.3456843
• Log P: 2.5129225
• 摩尔折射率: 105.0104 cm^3
• 极化性: 40.884163 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -3.08
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6