N-(furan-2-ylmethyl)-N-methyl-3-[(4-methylpiperazin-1-yl)sulfonyl]-5-phenylbenzamide

• ChemBase编号: 480009
• 分子式: C24H27N3O4S
• 平均质量: 453.55388
• 单一同位素质量: 453.17222736
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2occc2)C)cc(c1)c1ccccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)C(=O)N(Cc1ccco1)C)c1ccccc1
• InChI: InChI=1S/C24H27N3O4S/c1-25-10-12-27(13-11-25)32(29,30)23-16-20(19-7-4-3-5-8-19)15-21(17-23)24(28)26(2)18-22-9-6-14-31-22/h3-9,14-17H,10-13,18H2,1-2H3
• InChIKey: NBCZGBAQYFFKEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-methyl-3-[(4-methylpiperazin-1-yl)sulfonyl]-5-phenylbenzamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-methyl-3-(4-methylpiperazin-1-ylsulfonyl)-5-phenylbenzamide
• 别名: N-(2-furylmethyl)-N-methyl-5-[(4-methyl-1-piperazinyl)sulfonyl]-3-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0260406
• LogD (pH = 7.4): 2.5887265
• Log P: 2.6036859
• 摩尔折射率: 125.0709 cm^3
• 极化性: 49.518005 Å^3
• 极化表面积: 74.07 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: 6
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.19
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 5