4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

• ChemBase编号: 684704
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)CC(C1)NCc1cc2c(OCCO2)cc1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H26N2O4/c1-26-19-5-2-16(3-6-19)8-9-24-15-18(13-22(24)25)23-14-17-4-7-20-21(12-17)28-11-10-27-20/h2-7,12,18,23H,8-11,13-15H2,1H3
• InChIKey: RSFQTQLJFWPAMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
• 别名: 4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58461165
• LogD (pH = 7.4): 1.1170243
• Log P: 2.143838
• 摩尔折射率: 106.195 cm^3
• 极化性: 41.64072 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 3.82
• LOG S: -2.72
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6