N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 408795
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(N(CC2)C)cc1)Cc1oc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(o1)C)NCc1ccc2c(c1)CCN2C
• InChI: InChI=1S/C22H28N4O3/c1-15-3-5-18(29-15)14-26-10-8-23-22(28)20(26)12-21(27)24-13-16-4-6-19-17(11-16)7-9-25(19)2/h3-6,11,20H,7-10,12-14H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: RASYVXUMSGSTIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.773819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36959583
• LogD (pH = 7.4): 1.0903805
• Log P: 1.1137336
• 摩尔折射率: 112.5748 cm^3
• 极化性: 42.361404 Å^3
• 极化表面积: 77.82 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: 2
• Log P: 2.92
• LOG S: -1.55
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 6