2-{1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 825662
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)CC1=Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CNC(=O)CC1N(CCNC1=O)CC1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C18H23N3O4/c1-19-16(22)9-14-18(23)20-6-7-21(14)10-12-8-13-4-3-5-15(24-2)17(13)25-11-12/h3-5,8,14H,6-7,9-11H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: AAXUVUZZLBGRSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: 2-{1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.722029
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7826571
• LogD (pH = 7.4): -0.25603658
• Log P: -0.24273948
• 摩尔折射率: 93.7238 cm^3
• 极化性: 36.122307 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.62
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5