N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-(oxan-4-ylmethyl)acetamide

• ChemBase编号: 854889
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N(CC1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CC1CCOCC1)C)Cc1ccc(o1)C
• InChI: InChI=1S/C19H29N3O4/c1-14-3-4-16(26-14)13-22-8-7-20-19(24)17(22)11-18(23)21(2)12-15-5-9-25-10-6-15/h3-4,15,17H,5-13H2,1-2H3,(H,20,24)
• InChIKey: PVCAAYJCPRLEQV-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-(oxan-4-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-(oxan-4-ylmethyl)acetamide
• 别名: N-methyl-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.925696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84037596
• LogD (pH = 7.4): -0.13632485
• Log P: -0.113208935
• 摩尔折射率: 98.4142 cm^3
• 极化性: 37.955704 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: 1.21
• LOG S: -0.1
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6