N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide

• ChemBase编号: 630896
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(n(ccn1)C)SCCNC(=O)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(CN1CCc2c(C1)cccc2)NCCSc1nccn1C
• InChI: InChI=1S/C17H22N4OS/c1-20-10-7-19-17(20)23-11-8-18-16(22)13-21-9-6-14-4-2-3-5-15(14)12-21/h2-5,7,10H,6,8-9,11-13H2,1H3,(H,18,22)
• InChIKey: HSQOOXCKWAQIMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}acetamide
• 别名: 2-(3,4-dihydroisoquinolin-2(1H)-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.377617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.438408
• LogD (pH = 7.4): 1.7306174
• Log P: 1.8089565
• 摩尔折射率: 95.0897 cm^3
• 极化性: 36.378555 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.98
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6