5-[2-(benzylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 536596
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)CCC1CCNCc1ccccc1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C1CCC(N1CC1COc2c(O1)cccc2)CCNCc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c25-22-11-10-18(12-13-23-14-17-6-2-1-3-7-17)24(22)15-19-16-26-20-8-4-5-9-21(20)27-19/h1-9,18-19,23H,10-16H2
• InChIKey: OAQXEIVHZMHDPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69705254
• LogD (pH = 7.4): 0.2533487
• Log P: 2.4984837
• 摩尔折射率: 103.7438 cm^3
• 极化性: 40.967663 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: 3.5
• LOG S: -3.12
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7