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

• ChemBase编号: 683806
• 分子式: C21H24ClN3O3
• 平均质量: 401.88656
• 单一同位素质量: 401.15061932
• SMILES: C(C(=O)N1Cc2c(CC1)c(Cl)ccc2)C1N(Cc2oc(cc2)C)CCNC1=O
• Canonical SMILES: Cc1ccc(o1)CN1CCNC(=O)C1CC(=O)N1CCc2c(C1)cccc2Cl
• InChI: InChI=1S/C21H24ClN3O3/c1-14-5-6-16(28-14)13-24-10-8-23-21(27)19(24)11-20(26)25-9-7-17-15(12-25)3-2-4-18(17)22/h2-6,19H,7-13H2,1H3,(H,23,27)
• InChIKey: AUIKBSQILFQJKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one
• 别名: 3-[2-(5-chloro-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: 13.164546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1503783
• LogD (pH = 7.4): 1.8129591
• Log P: 1.8334105
• 摩尔折射率: 107.8477 cm^3
• 极化性: 41.34458 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: 3.21
• LOG S: -2.6
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4