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

• ChemBase编号: 360331
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cc(OC)ccc1)Cc1oc(cc1)C
• Canonical SMILES: COc1cccc(c1)CCNC(=O)CC1C(=O)NCCN1Cc1ccc(o1)C
• InChI: InChI=1S/C21H27N3O4/c1-15-6-7-18(28-15)14-24-11-10-23-21(26)19(24)13-20(25)22-9-8-16-4-3-5-17(12-16)27-2/h3-7,12,19H,8-11,13-14H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: RREMDFFQJTXIGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.715794
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40709224
• LogD (pH = 7.4): 1.0759705
• Log P: 1.0967913
• 摩尔折射率: 106.0548 cm^3
• 极化性: 40.8711 Å^3
• 极化表面积: 83.81 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: 5
• 质子供体: 2
• Log P: 2.59
• LOG S: -2.07
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7