N-[(5-chloro-1H-indol-2-yl)methyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 730457
• 分子式: C20H21ClN4O3
• 平均质量: 400.85874
• 单一同位素质量: 400.13021823
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1[nH]c2c(c1)cc(cc2)Cl)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cocc1)NCc1cc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C20H21ClN4O3/c21-15-1-2-17-14(7-15)8-16(24-17)10-23-19(26)9-18-20(27)22-4-5-25(18)11-13-3-6-28-12-13/h1-3,6-8,12,18,24H,4-5,9-11H2,(H,22,27)(H,23,26)
• InChIKey: WNPKJRBTLBQENU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-indol-2-yl)methyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(5-chloro-1H-indol-2-yl)methyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[(5-chloro-1H-indol-2-yl)methyl]-2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.637089
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.8488256
• LogD (pH = 7.4): 1.4520228
• Log P: 1.4690466
• 摩尔折射率: 105.5782 cm^3
• 极化性: 41.80565 Å^3
• 极化表面积: 90.37 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: 4
• 质子供体: 3
• Log P: 2.87
• LOG S: -2.26
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 6