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

• ChemBase编号: 744967
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: N(C(=O)c1cc(NCc2sccc2)ccc1)(C(C1CC1)C1CC1)C
• Canonical SMILES: O=C(N(C(C1CC1)C1CC1)C)c1cccc(c1)NCc1cccs1
• InChI: InChI=1S/C20H24N2OS/c1-22(19(14-7-8-14)15-9-10-15)20(23)16-4-2-5-17(12-16)21-13-18-6-3-11-24-18/h2-6,11-12,14-15,19,21H,7-10,13H2,1H3
• InChIKey: NMFXNGBWZRSWJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.248713
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.001452
• LogD (pH = 7.4): 4.0022817
• Log P: 4.0022926
• 摩尔折射率: 100.1803 cm^3
• 极化性: 37.657303 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.65
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7