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

• ChemBase编号: 715428
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: C1(=O)NC(C(=O)NCCCSCc2c(C)cccc2)Cc2c1cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)NCCCSCc1ccccc1C
• InChI: InChI=1S/C21H24N2O2S/c1-15-7-2-3-9-17(15)14-26-12-6-11-22-21(25)19-13-16-8-4-5-10-18(16)20(24)23-19/h2-5,7-10,19H,6,11-14H2,1H3,(H,22,25)(H,23,24)
• InChIKey: BERIOONWGZYNAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.696928
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3364766
• LogD (pH = 7.4): 3.3364766
• Log P: 3.3364766
• 摩尔折射率: 107.4318 cm^3
• 极化性: 40.947678 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.87
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7