N-(furan-3-ylmethyl)-N-methyl-3-[(thiophen-2-ylmethyl)amino]benzamide

• ChemBase编号: 512838
• 分子式: C18H18N2O2S
• 平均质量: 326.41272
• 单一同位素质量: 326.10889883
• SMILES: C(=O)(N(Cc1cocc1)C)c1cc(NCc2sccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)NCc1cccs1)N(Cc1ccoc1)C
• InChI: InChI=1S/C18H18N2O2S/c1-20(12-14-7-8-22-13-14)18(21)15-4-2-5-16(10-15)19-11-17-6-3-9-23-17/h2-10,13,19H,11-12H2,1H3
• InChIKey: ZDYGQPQUTLLBMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-3-[(thiophen-2-ylmethyl)amino]benzamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N-methyl-3-[(thiophen-2-ylmethyl)amino]benzamide
• 别名: N-(3-furylmethyl)-N-methyl-3-[(2-thienylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 19.248444
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2452495
• LogD (pH = 7.4): 3.246079
• Log P: 3.2460895
• 摩尔折射率: 93.7521 cm^3
• 极化性: 34.52731 Å^3
• 极化表面积: 45.48 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: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.24
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6