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

• ChemBase编号: 499394
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: c1(C(=O)NCC2CN(CC2)CCOC)c(NCc2c(ccs2)C)cccc1
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)c1ccccc1NCc1sccc1C
• InChI: InChI=1S/C21H29N3O2S/c1-16-8-12-27-20(16)14-22-19-6-4-3-5-18(19)21(25)23-13-17-7-9-24(15-17)10-11-26-2/h3-6,8,12,17,22H,7,9-11,13-15H2,1-2H3,(H,23,25)
• InChIKey: KWBGBWDDZBXOKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.349203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18984655
• LogD (pH = 7.4): 1.8110956
• Log P: 3.3585355
• 摩尔折射率: 113.3834 cm^3
• 极化性: 42.366745 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.42
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9