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

• ChemBase编号: 826693
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N(CC1(COC1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CC1(C)COC1)C)Cc1ccc(o1)C
• InChI: InChI=1S/C18H27N3O4/c1-13-4-5-14(25-13)9-21-7-6-19-17(23)15(21)8-16(22)20(3)10-18(2)11-24-12-18/h4-5,15H,6-12H2,1-3H3,(H,19,23)
• InChIKey: MVCCZIXZDGBFAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.872804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0396976
• LogD (pH = 7.4): -0.33564737
• Log P: -0.3125305
• 摩尔折射率: 93.3023 cm^3
• 极化性: 36.122303 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.18
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6