2-methyl-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 501586
• 分子式: C21H26N2OS
• 平均质量: 354.50894
• 单一同位素质量: 354.17658446
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCSCc1c(C)cccc1)C
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCCSCc1ccccc1C
• InChI: InChI=1S/C21H26N2OS/c1-16-7-3-4-10-19(16)15-25-12-11-22-21(24)20-13-17-8-5-6-9-18(17)14-23(20)2/h3-10,20H,11-15H2,1-2H3,(H,22,24)
• InChIKey: XJZIADZOUBTZNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-methyl-N-{2-[(2-methylbenzyl)thio]ethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.6952715
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7687936
• LogD (pH = 7.4): 3.9096818
• Log P: 3.9876897
• 摩尔折射率: 107.288 cm^3
• 极化性: 41.511642 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.55
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6