2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N,N-dipropylacetamide

• ChemBase编号: 862740
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N(CCC)CCC
• Canonical SMILES: CCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(o1)C)CCC
• InChI: InChI=1S/C18H29N3O3/c1-4-9-20(10-5-2)17(22)12-16-18(23)19-8-11-21(16)13-15-7-6-14(3)24-15/h6-7,16H,4-5,8-13H2,1-3H3,(H,19,23)
• InChIKey: BVZDWWCHYAUSTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N,N-dipropylacetamide
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N,N-dipropylacetamide
• 别名: 2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}-N,N-dipropylacetamide

理论计算性质

JChem

• Acid pKa: 14.055825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.54197204
• LogD (pH = 7.4): 1.2033163
• Log P: 1.2236649
• 摩尔折射率: 93.6659 cm^3
• 极化性: 36.1238 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.49
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 8