methyl 6-{[(2-methoxyethyl)(thiophen-2-ylmethyl)amino]methyl}pyridine-2-carboxylate

• ChemBase编号: 556182
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: n1c(C(=O)OC)cccc1CN(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(Cc1cccs1)Cc1cccc(n1)C(=O)OC
• InChI: InChI=1S/C16H20N2O3S/c1-20-9-8-18(12-14-6-4-10-22-14)11-13-5-3-7-15(17-13)16(19)21-2/h3-7,10H,8-9,11-12H2,1-2H3
• InChIKey: BEYYVVWFPTWFSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[(2-methoxyethyl)(thiophen-2-ylmethyl)amino]methyl}pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[(2-methoxyethyl)(thiophen-2-ylmethyl)amino]methyl}pyridine-2-carboxylate
• 别名: methyl 6-{[(2-methoxyethyl)(2-thienylmethyl)amino]methyl}pyridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3058443
• LogD (pH = 7.4): 2.4740741
• Log P: 2.5581484
• 摩尔折射率: 86.1209 cm^3
• 极化性: 33.540485 Å^3
• 极化表面积: 51.66 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: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -1.95
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9