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

• ChemBase编号: 318781
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C(C(=O)N1Cc2c(OCC1)cccc2)C1N(Cc2oc(cc2)C)CCNC1=O
• Canonical SMILES: Cc1ccc(o1)CN1CCNC(=O)C1CC(=O)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O4/c1-15-6-7-17(28-15)14-23-9-8-22-21(26)18(23)12-20(25)24-10-11-27-19-5-3-2-4-16(19)13-24/h2-7,18H,8-14H2,1H3,(H,22,26)
• InChIKey: MJZPNQIPFJWZSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.672259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18765198
• LogD (pH = 7.4): 0.84044695
• Log P: 0.8602811
• 摩尔折射率: 104.2275 cm^3
• 极化性: 40.147625 Å^3
• 极化表面积: 75.02 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -1.58
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4