N-methyl-N-(1-methylpyrrolidin-3-yl)-2-{[(3-methylthiophen-2-yl)methyl]amino}benzamide

• ChemBase编号: 548726
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: C(=O)(c1c(NCc2c(ccs2)C)cccc1)N(C1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1ccccc1NCc1sccc1C)C
• InChI: InChI=1S/C19H25N3OS/c1-14-9-11-24-18(14)12-20-17-7-5-4-6-16(17)19(23)22(3)15-8-10-21(2)13-15/h4-7,9,11,15,20H,8,10,12-13H2,1-3H3
• InChIKey: JFBZSVYXEPTGJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpyrrolidin-3-yl)-2-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• IUPAC传统名: N-methyl-N-(1-methylpyrrolidin-3-yl)-2-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• 别名: N-methyl-N-(1-methylpyrrolidin-3-yl)-2-{[(3-methyl-2-thienyl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 16.641241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87057984
• LogD (pH = 7.4): 2.6447515
• Log P: 3.5116386
• 摩尔折射率: 102.253 cm^3
• 极化性: 37.988476 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.14
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5