N-(furan-3-ylmethyl)-N-methyl-2-{[(3-methylthiophen-2-yl)methyl]amino}benzamide

• ChemBase编号: 602707
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: C(=O)(c1c(NCc2c(ccs2)C)cccc1)N(Cc1cocc1)C
• Canonical SMILES: CN(C(=O)c1ccccc1NCc1sccc1C)Cc1cocc1
• InChI: InChI=1S/C19H20N2O2S/c1-14-8-10-24-18(14)11-20-17-6-4-3-5-16(17)19(22)21(2)12-15-7-9-23-13-15/h3-10,13,20H,11-12H2,1-2H3
• InChIKey: NEDBHWPXQREFDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-2-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N-methyl-2-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• 别名: N-(3-furylmethyl)-N-methyl-2-{[(3-methyl-2-thienyl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 16.641113
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4094524
• LogD (pH = 7.4): 4.40951
• Log P: 4.409511
• 摩尔折射率: 98.7933 cm^3
• 极化性: 36.284412 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: 3.56
• LOG S: -4.73
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6