3-methoxy-N-{2-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide

• ChemBase编号: 838656
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1Cc2c(CC1)ccc(NC(=O)CCOC)c2
• Canonical SMILES: COCCC(=O)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)c1ncn(c1)C
• InChI: InChI=1S/C17H22N4O4S/c1-20-11-17(18-12-20)26(23,24)21-7-5-13-3-4-15(9-14(13)10-21)19-16(22)6-8-25-2/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,19,22)
• InChIKey: KZHDZFCRMSXIRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-{2-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide
• IUPAC传统名: 3-methoxy-N-[2-(1-methylimidazol-4-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
• 别名: 3-methoxy-N-{2-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.989388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7905174
• LogD (pH = 7.4): 0.79124606
• Log P: 0.7912555
• 摩尔折射率: 100.1123 cm^3
• 极化性: 37.90138 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -3.08
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5