methyl 6-{[bis(prop-2-en-1-yl)amino]methyl}-3-(2-chlorobenzamido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 353411
• 分子式: C23H22ClN3O3S
• 平均质量: 455.95708
• 单一同位素质量: 455.10704026
• SMILES: c1(c(c2c(s1)nc(CN(CC=C)CC=C)cc2)NC(=O)c1c(Cl)cccc1)C(=O)OC
• Canonical SMILES: C=CCN(Cc1ccc2c(n1)sc(c2NC(=O)c1ccccc1Cl)C(=O)OC)CC=C
• InChI: InChI=1S/C23H22ClN3O3S/c1-4-12-27(13-5-2)14-15-10-11-17-19(20(23(29)30-3)31-22(17)25-15)26-21(28)16-8-6-7-9-18(16)24/h4-11H,1-2,12-14H2,3H3,(H,26,28)
• InChIKey: CNSUNPFUFAEKLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[bis(prop-2-en-1-yl)amino]methyl}-3-(2-chlorobenzamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[bis(prop-2-en-1-yl)amino]methyl}-3-(2-chlorobenzamido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(2-chlorobenzoyl)amino]-6-[(diallylamino)methyl]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.05999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.548
• LogD (pH = 7.4): 5.844876
• Log P: 5.9662743
• 摩尔折射率: 125.6874 cm^3
• 极化性: 47.812828 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.35
• LOG S: -4.42
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9