4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperazin-2-one

• ChemBase编号: 648675
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(C(=O)N1Cc2c(CC1)cccc2)C1N(Cc2oc(cc2)C)CCNC1=O
• Canonical SMILES: Cc1ccc(o1)CN1CCNC(=O)C1CC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O3/c1-15-6-7-18(27-15)14-23-11-9-22-21(26)19(23)12-20(25)24-10-8-16-4-2-3-5-17(16)13-24/h2-7,19H,8-14H2,1H3,(H,22,26)
• InChIKey: IENTVVMYYOQBBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperazin-2-one
• IUPAC传统名: 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one
• 别名: 3-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-4-[(5-methyl-2-furyl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.837006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.53880244
• LogD (pH = 7.4): 1.2084966
• Log P: 1.2293658
• 摩尔折射率: 103.0429 cm^3
• 极化性: 39.45164 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.04
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4