5-[(4-methylpiperazin-1-yl)methyl]-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide

• ChemBase编号: 419596
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: c1(C(=O)N(Cc2cscc2)CC(C)C)oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: CC(CN(C(=O)c1ccc(o1)CN1CCN(CC1)C)Cc1ccsc1)C
• InChI: InChI=1S/C20H29N3O2S/c1-16(2)12-23(13-17-6-11-26-15-17)20(24)19-5-4-18(25-19)14-22-9-7-21(3)8-10-22/h4-6,11,15-16H,7-10,12-14H2,1-3H3
• InChIKey: ABYPQINNQCBNFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methylpiperazin-1-yl)methyl]-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-[(4-methylpiperazin-1-yl)methyl]-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide
• 别名: N-isobutyl-5-[(4-methylpiperazin-1-yl)methyl]-N-(3-thienylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.59540683
• LogD (pH = 7.4): 2.3044398
• Log P: 2.7892206
• 摩尔折射率: 107.2536 cm^3
• 极化性: 40.853943 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.62
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 7